On the public citation graph
Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models
0 signed · 1327 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199906)20:8<786::aid-jcc5>3.0.co;2-bopenalex-snapshot
Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systems
inferredcites →https://doi.org/10.1002/1096-987x(200009)21:12<1049::aid-jcc3>3.0.co;2-fopenalex-snapshot
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
inferredcites →https://doi.org/10.1002/jcc.10349openalex-snapshot
A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations
inferredcites →https://doi.org/10.1002/jcc.20065openalex-snapshot
Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations
inferredcites →https://doi.org/10.1002/jcc.20090openalex-snapshot
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6
inferredcites →https://doi.org/10.1002/jcc.20289openalex-snapshot
Scalable molecular dynamics with NAMD
inferredcites →https://doi.org/10.1002/jcc.20293openalex-snapshot
Application of torsion angle molecular dynamics for efficient sampling of protein conformations
inferredcites →https://doi.org/10.1002/jcc.540040211openalex-snapshot
CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
inferredcites →https://doi.org/10.1002/jcc.540150702openalex-snapshot
New spherical‐cutoff methods for long‐range forces in macromolecular simulation
inferredcites →https://doi.org/10.1002/prot.20033openalex-snapshot
Exploring protein native states and large‐scale conformational changes with a modified generalized born model
inferredcites →https://doi.org/10.1002/prot.20376openalex-snapshot
Progress and challenges in high‐resolution refinement of protein structure models
inferredcites →https://doi.org/10.1002/prot.22005openalex-snapshot
Refining homology models by combining replica‐exchange molecular dynamics and statistical potentials
inferredcites →https://doi.org/10.1006/jmbi.1994.1691openalex-snapshot
The Third IgG-Binding Domain from Streptococcal Protein G
inferredcites →https://doi.org/10.1016/s0301-0104(00)00179-8openalex-snapshot
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
inferredcites →https://doi.org/10.1021/ct700200bopenalex-snapshot
P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
inferredcites →https://doi.org/10.1021/ja9621760openalex-snapshot
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
inferredcites →https://doi.org/10.1021/jp003919dopenalex-snapshot
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides
inferredcites →https://doi.org/10.1021/jp034108nopenalex-snapshot
Brute-Force Molecular Dynamics Simulations of Villin Headpiece: Comparison with NMR Parameters
inferredcites →https://doi.org/10.1021/jp0641029openalex-snapshot
Hydration Thermodynamic Properties of Amino Acid Analogues: A Systematic Comparison of Biomolecular Force Fields and Water Models
inferredcites →https://doi.org/10.1021/jp973084fopenalex-snapshot
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
inferredcites →https://doi.org/10.1038/nature01160openalex-snapshot
Absolute comparison of simulated and experimental protein-folding dynamics
inferredcites →https://doi.org/10.1063/1.1421362openalex-snapshot
Determining the shear viscosity of model liquids from molecular dynamics simulations
inferredcites →https://doi.org/10.1063/1.2408420openalex-snapshot
Canonical sampling through velocity rescaling
inferredcites →https://doi.org/10.1063/1.328693openalex-snapshot
Polymorphic transitions in single crystals: A new molecular dynamics method
inferredcites →https://doi.org/10.1063/1.445869openalex-snapshot
Comparison of simple potential functions for simulating liquid water
inferredcites →https://doi.org/10.1073/pnas.0810818105openalex-snapshot
Solvent dramatically affects protein structure refinement
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4618987openalex-extracted
C-Terminus Viability and Structural Adaptation of Sars-Cov-2 Leader Protein Enhancing its Network Suitability
inferred← citeshttps://doi.org/10.2139/ssrn.4620037openalex-extracted
Elucidation of Conserved Epitopes to Design a Vaccine Candidate Against Existing and Emerging Variants of Concern Of Sars-Cov-2
inferred← citeshttps://doi.org/10.2139/ssrn.4791563openalex-extracted
In-Vitro with Pure Compounds, In-Vivo and Md Simulation Data Suggest Theaflavin Gallate Firmly Inhibit Acetylcholinesterase; Potential Implications in Neuro-Protection
inferred← citeshttps://doi.org/10.2139/ssrn.4795085openalex-extracted
Effects of Pepa1 and Pepa2 on Human Red Blood Cell Membrane: A Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.1002/2211-5463.12321openalex-snapshot
Cholera toxin B subunit induces local curvature on lipid bilayers
inferred← citeshttps://doi.org/10.1002/adhm.202303153openalex-snapshot
A Drop‐By‐Drop Self‐Assembled All‐Natural Hydrogel as a Desensitizer for Rapid and Enduring Management of Dentin Hypersensitivity
inferred← citeshttps://doi.org/10.1002/adts.201900053openalex-snapshot
Mimicking the Dissolution Mechanisms of pH‐Responsive Drug Release Formulations in Atomistic MD Simulations
inferred← citeshttps://doi.org/10.1002/adts.202400304openalex-snapshot
Ozanimod and Prazosin as Inhibitor of bonding SARS‐CoV‐2 spike protein and the ACE2 enzyme: Molecular Dynamics and Molecular Docking Study of Potential Drugs
inferred← citeshttps://doi.org/10.1002/adts.202400757openalex-snapshot
In silico Comparative Study of the Anti‐Cancer Potential of Inhibitors of Glucose‐6‐Phosphate Dehydrogenase Enzyme Using ADMET Analysis, Molecular Docking, and Molecular Dynamic Simulation
inferred← citeshttps://doi.org/10.1002/adts.202501747openalex-snapshot
An Integrated Molecular Modeling with MPNN, MD Simulations, MM/PBSA, ADMET, and SHAP Analyses to Identify GyrB/PqsR Inhibitors Against Pseudomonas aeruginosa
inferred← citeshttps://doi.org/10.1002/aic.14220openalex-snapshot
Molecular and thermodynamic basis for EGCG‐Keratin interaction‐part I: Molecular dynamics simulations
inferred← citeshttps://doi.org/10.1002/aic.17571openalex-snapshot
Multiscale modeling of ion transport in porous electrodes
inferred← citeshttps://doi.org/10.1002/asia.202400880openalex-snapshot
End Group Effects on Anion Binding in Tetraglycine Peptide: A Computational Study
inferred← citeshttps://doi.org/10.1002/bab.2467openalex-snapshot
Evaluation of in vitro effect, molecular docking, and molecular dynamics simulations of some dihydropyridine‐class calcium channel blockers on human serum paraoxonase 1 (hPON1) enzyme activity
inferred← citeshttps://doi.org/10.1002/bit.28863openalex-snapshot
Reshaping the substrate‐binding pocket of acyl‐ACP reductase to enhance the production of sustainable aviation fuel in Escherichia coli
inferred← citeshttps://doi.org/10.1002/cbdv.202402053openalex-snapshot
Computational Exploration of Limonin as a Potential Inhibitor of DapB in Klebsiella pneumoniae
inferred← citeshttps://doi.org/10.1002/cbdv.202402591openalex-snapshot
Investigation of Antioxidant, Antibacterial, and Anticancer Activities, and Molecular Modeling Studies of Berberis crataegina Fruit Extract
inferred← citeshttps://doi.org/10.1002/cbdv.202402991openalex-snapshot
Exploring Plant‐Derived Natural Products Against Plasmodium falciparum Malaria Causative Agent by Targeting Protein Kinase 5: Insights Into Computational Approaches
inferred← citeshttps://doi.org/10.1002/cbdv.202501615openalex-snapshot
Cytotoxicity of Dysphania botrys L. Extracts Against HEPG2 and SAOS‐2, In Vitro and In Silico
inferred← citeshttps://doi.org/10.1002/cbdv.202502179openalex-snapshot
Structural and Binding Insights Into Carvacrol‐Lawsone Combination as an AKT1‐Targeted Strategy for Breast Cancer Therapy
inferred← citeshttps://doi.org/10.1002/cbdv.202502470openalex-snapshot
In Vitro Xanthine Oxidase Inhibition, DNA Protection, Anti‐Inflammatory, Antioxidant Activity, Phytochemical Analysis, and In Silico Studies of Punica granatum Peels and Flowers
inferred← citeshttps://doi.org/10.1002/cbdv.202503375openalex-snapshot
Bio‐Guided Isolation and Characterisation of Lanigeraflavone, a Novel Flavone From Kickxia lanigera (Desf.) Handel‐Mazzetti: In Vitro and In Silico Antioxidant Proporties
inferred← citeshttps://doi.org/10.1002/cmdc.201700653openalex-snapshot
Superior HIV‐1 TAR Binders with Conformationally Constrained R52 Arginine Mimics in the Tat(48–57) Peptide
inferred← citeshttps://doi.org/10.1002/cmdc.202500244openalex-snapshot
Proton First: Rationalizing a Proton Transfer in a Protein‐Fragment Complex
inferred← citeshttps://doi.org/10.1002/cnr2.2130openalex-snapshot
Identifying Oncogenic Missense Single Nucleotide Polymorphisms in Human SAT1 Gene Using Computational Algorithms and Molecular Dynamics Tools
inferred← citeshttps://doi.org/10.1002/cpe.7111openalex-snapshot
Performance assessment of ensembles of in situ workflows under resource constraints
inferred← citeshttps://doi.org/10.1002/cphc.201601000openalex-snapshot
Increase in the β‐Sheet Character of an Amyloidogenic Peptide upon Adsorption onto Gold and Silver Surfaces
inferred← citeshttps://doi.org/10.1002/cphc.201900163openalex-snapshot
Specific Ion and Concentration Effects in Acetate Solutions with Na+, K+ and Cs+
inferred← citeshttps://doi.org/10.1002/ffj.70044openalex-snapshot
Effect of Harvesting at Different Times on Antioxidant Potential and Phytochemical Contents of Kickxia lanigera and Kickxia spuria subsp. integrifolia : In Vitro and In Silico Studies
inferred← citeshttps://doi.org/10.1002/ffj.70138openalex-snapshot
Bacillus ‐Derived Polyhydroxybutyrate From Nutrient‐Rich Soils: Production, Structural Features, and Immunological Potential
inferred← citeshttps://doi.org/10.1002/jat.4153openalex-snapshot
Molecular docking and dynamics simulation to screen interactive potency and stability of fungicide tebuconazole with thyroid and sex hormone‐binding globulin: Implications of endocrine and reproductive interruptions
inferred← citeshttps://doi.org/10.1002/jcb.26339openalex-snapshot
New insights into the molecular characteristics behind the function of Renilla luciferase
inferred← citeshttps://doi.org/10.1002/jcb.27169openalex-snapshot
Identification and validation of l ‐asparaginase as a potential metabolic target against Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1002/jcb.30305openalex-snapshot
Identification of potential inhibitors, conformational dynamics, and mechanistic insights into mutant Kirsten rat sarcoma virus (G13D) driven cancers
inferred← citeshttps://doi.org/10.1002/jcc.21726openalex-snapshot
Combination of the CHARMM27 force field with united‐atom lipid force fields
inferred← citeshttps://doi.org/10.1002/jcc.21816openalex-snapshot
SwissParam: A fast force field generation tool for small organic molecules
inferred← citeshttps://doi.org/10.1002/jcc.22982openalex-snapshot
Expanding molecular modeling and design tools to non‐natural sidechains
inferred← citeshttps://doi.org/10.1002/jcc.23016openalex-snapshot
Force field development for cofactors in the photosystem II
inferred← citeshttps://doi.org/10.1002/jcc.23055openalex-snapshot
Evaluating nonpolarizable nucleic acid force fields: A systematic comparison of the nucleobases hydration free energies and chloroform‐to‐water partition coefficients
inferred← citeshttps://doi.org/10.1002/jcc.23262openalex-snapshot
Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane–water partition coefficients
inferred← citeshttps://doi.org/10.1002/jcc.23651openalex-snapshot
Ermod: Fast and versatile computation software for solvation free energy with approximate theory of solutions
inferred← citeshttps://doi.org/10.1002/jccs.201900148openalex-snapshot
Assessing the performance of the g_mmpbsa tools to simulate the inhibition of oseltamivir to influenza virus neuraminidase by molecular mechanics Poisson–Boltzmann surface area methods
inferred← citeshttps://doi.org/10.1002/jccs.202200195openalex-snapshot
Discovery of promising cholinesterase inhibitors for Alzheimer's disease treatment through DFT, docking, and molecular dynamics studies of eugenol derivatives
inferred← citeshttps://doi.org/10.1002/jccs.70257openalex-snapshot
A Computational Framework for Evaluating the Antidiabetic Potential of Medicinal Plant‐Derived Natural Products as Glucokinase Activators ( GCKAs ) for Type 2 Diabetes Mellitus ( T2DM )
inferred← citeshttps://doi.org/10.1002/jmr.3091openalex-snapshot
Nanomechanical collective vibration of SARS‐CoV‐2 spike proteins
inferred← citeshttps://doi.org/10.1002/jps.23895openalex-snapshot
A Study on Fe2+ – α-Helical-Rich Keratin Complex Formation Using Isothermal Titration Calorimetry and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1002/open.201800041openalex-snapshot
Sulfonated Compounds Bind with Prostatic Acid Phosphatase (PAP248–286) to Inhibit the Formation of Amyloid Fibrils
inferred← citeshttps://doi.org/10.1002/pca.3536openalex-snapshot
Bioactive Apigenin‐7‐ O ‐β‐Glucoside and Rosmarinic Acid Molecules From Two Nepeta Species: Bioactivity‐Guided Isolation, In Vitro Evaluations, Pharmacokinetic and In Silico Approaches as Metabolic Enzyme Inhibition Agents
inferred← citeshttps://doi.org/10.1002/pep2.24349openalex-snapshot
Molecular Dynamics and Binding Energetics of Fluspirilene With BACE1 : Implications for Alzheimer's Disease Intervention
inferred← citeshttps://doi.org/10.1002/pep2.24372openalex-snapshot
Integrated Pharmacognostic and Computational Analysis of Hydrocotyle javanica Thunb. Phytochemicals as a Potential HER2 Tyrosine Kinase Inhibitor in Breast Cancer
inferred← citeshttps://doi.org/10.1002/pro.2481openalex-snapshot
Intrinsic α‐helical and β‐sheet conformational preferences: A computational case study of alanine
inferred← citeshttps://doi.org/10.1002/pro.3135openalex-snapshot
P albociclib can overcome mutations in cyclin dependent kinase 6 that break hydrogen bonds between the drug and the protein
inferred← citeshttps://doi.org/10.1002/pro.4283openalex-snapshot
Molecular insights into the primary nucleation of polymorphic amyloid β dimers in DOPC lipid bilayer membrane
inferred← citeshttps://doi.org/10.1002/pro.4431openalex-snapshot
Multiple pore lining residues modulate water permeability of GlpF
inferred← citeshttps://doi.org/10.1002/pro.5146openalex-snapshot
Destabilization of the D2 domain of Thermotoga maritima arginine binding protein induced by guanidinium thiocyanate and its counteraction by stabilizing agents
inferred← citeshttps://doi.org/10.1002/pro.70189openalex-snapshot
Improving the solubility of single domain antibodies using VH ‐like hallmark residues
inferred← citeshttps://doi.org/10.1002/prot.22879openalex-snapshot
Automated minimization of steric clashes in protein structures
inferred← citeshttps://doi.org/10.1002/prot.24456openalex-snapshot
Cholesterol‐β1AR interaction versus cholesterol‐β2AR interaction
inferred← citeshttps://doi.org/10.1002/prot.25368openalex-snapshot
The molecular mechanism behind resistance of the kinase FLT3 to the inhibitor quizartinib
inferred← citeshttps://doi.org/10.1002/prot.25791openalex-snapshot
In vitro and in silico studies on membrane interactions of diverse Capsicum annuum flower γ‐thionin peptides
inferred← citeshttps://doi.org/10.1002/prot.26291openalex-snapshot
Isolation and characterization of ACE‐I inhibitory peptides from ribbonfish for a potential inhibitor of the main protease of SARS‐CoV ‐2: An in silico analysis
inferred← citeshttps://doi.org/10.1002/prot.26387openalex-snapshot
Deciphering the role of the two conserved motifs of the ECF41 family σ factor in the autoregulation of its own promoter in Azospirillum brasilense Sp245
inferred← citeshttps://doi.org/10.1002/prot.26436openalex-snapshot
Governing dynamics and preferential binding of the AXH domain influence the aggregation pathway of Ataxin‐1
inferred← citeshttps://doi.org/10.1002/prot.26613openalex-snapshot
State‐dependent dynamics of extramembrane domains in the β 2 ‐adrenergic receptor
inferred← citeshttps://doi.org/10.1002/prot.26662openalex-snapshot
Dissecting the geometric and hydrophobic constraints of stapled peptides
inferred← citeshttps://doi.org/10.1002/prot.70124openalex-snapshot
Comparative Binding Dynamics of Minibinder 8.6 and HBD3 With TLR3 as Adjuvants for Developing a Peptide‐Based Multi‐Epitope Subunit Vaccine Against mCRPC : A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1002/prot.70149openalex-snapshot
Stabilization of Bone Morphogenetic Protein‐2 at Physiological pH : Contrasting Roles of CHAPS and Arginine in Aggregation Inhibition
inferred← citeshttps://doi.org/10.1002/slct.202300130openalex-snapshot
Determination of Antioxidant Activities of Viscum album L.: First Report on Interaction of Phenolics with Survivin Protein using in silico Analysis
inferred← citeshttps://doi.org/10.1002/slct.202400583openalex-snapshot
Chemical Constituents and Bioactivities of Nepeta Taxa Essential Oils from Turkey: Principal Component Analysis, Molecular Docking Study, Molecular Dynamics, MM‐PBSA and Drug‐Likeness Estimation
inferred← citeshttps://doi.org/10.1002/slct.202400770openalex-snapshot
Employing Spectroscopic, Electrochemical, and In Silico Research to Investigate the Interaction of Ofloxacin, Antibacterial Drug With the Haemoglobin
inferred← citeshttps://doi.org/10.1002/slct.202401865openalex-snapshot
Exploring Phytochemical Compounds Against Pseudomonas Aeruginosa Using QSAR, Molecular Dynamics, and Free Energy Landscape
inferred← citeshttps://doi.org/10.1002/slct.202402092openalex-snapshot
Bioactive Compounds from Achyranthes Aspera L. Extract: A UHPLC Profile and In Silico Study for Mouth Cancer
inferred← citeshttps://doi.org/10.1002/slct.202402687openalex-snapshot
Binding Studies Between Dinotefuran and Bovine Serum Albumin Using Multiple Analytical Approaches
inferred← citeshttps://doi.org/10.1002/slct.202403703openalex-snapshot
In Vitro and In Silico Assessment of Bioactivity Potencies With Components of Aristolochia bodamae Dingler Extracts From Turkey
inferred← citeshttps://doi.org/10.1002/slct.202403994openalex-snapshot
Identification and Characterization of a Novel Protein Drug Target WP_145928235.1 in Providencia Through Subtractive Proteomics and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/slct.202500850openalex-snapshot
Toward the Design of New α‐Carboline Derivatives Against Anaplastic Lymphoma Kinase (ALK): A Comprehensive In Silico Approach
inferred← citeshttps://doi.org/10.1002/slct.202501881openalex-snapshot
Insights into the Interactions Between Bovine β‐Lactoglobulin and Reduced Coumarins: A Computational Perspective on Solubility Enhancement
inferred← citeshttps://doi.org/10.1002/slct.202502278openalex-snapshot
Highly Efficient Multicomponent One‐Pot Synthesis of Benzoxazin‐2‐one Using Yb‐triflate and Their Potential as AChE Inhibitor
inferred← citeshttps://doi.org/10.1002/slct.202503010openalex-snapshot
An Integrated DFT and Molecular Simulation Study of 1,3,5‐Trihydroxybenzene (Phloroglucinol) for the Treatment of Breast Cancer
inferred← citeshttps://doi.org/10.1002/slct.202503057openalex-snapshot
Comprehensive Computational Investigation of 6‐(Benzyloxy)‐1‐Methyl‐4‐(Prop‐2‐en‐1‐yl)Naphthalene: DFT Analysis, Molecular Docking, and Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/slct.202503446openalex-snapshot
Computational Identification of FDA‐Approved Drugs as Potential BMX Inhibitors: An Integrated Virtual Screening, Pharmacokinetics and Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1002/slct.202504550openalex-snapshot
Discovery and Identification of Bioactive Organic Compounds From Callistemon citrinus (Bottlebrush) as Natural Inhibitors of Acetylcholinesterase (AChE) Enzyme via the Cholinergic Pathway for the Management of Alzheimer's Disease
inferred← citeshttps://doi.org/10.1002/slct.202505287openalex-snapshot
Investigations on Antioxidant and Antibacterial Potential of 1,2,3‐Triazole‐Appended Indole‐DHA Chalcone Hybrids: In Vitro and In Silico Studies
inferred← citeshttps://doi.org/10.1002/slct.202507265openalex-snapshot
Phytochemical‐Based In Silico Antiviral Drug Discovery From Withania somnifera and Saraca asoca Targeting Ebola and Marburg Viruses
inferred← citeshttps://doi.org/10.1002/smll.202006704openalex-snapshot
Li+ Selectivity of Carboxylate Graphene Nanopores Inspired by Electric Field and Nanoconfinement
inferred← citeshttps://doi.org/10.1002/smll.202202056openalex-snapshot
The Hidden Intricacies of Aquaporins: Remarkable Details in a Common Structural Scaffold
inferred← citeshttps://doi.org/10.1002/wcms.1578openalex-snapshot
How to strike a conformational balance in protein force fields for molecular dynamics simulations?
inferred← citeshttps://doi.org/10.1002/wcms.3openalex-snapshot
Algorithm improvements for molecular dynamics simulations
inferred← citeshttps://doi.org/10.1002/wcms.74openalex-snapshot
Recent developments and applications of the CHARMM force fields
inferred← citeshttps://doi.org/10.1002/wer.70524openalex-snapshot
First‐Time Demonstration of a Two‐Step Mechanism for Azo Dye Removal by Bacillus proteolyticus Using Molecular Docking and FT‐IR
inferred← citeshttps://doi.org/10.1007/978-1-0716-1154-8_13openalex-snapshot
Investigating Conformational Dynamics and Allostery in the p53 DNA-Binding Domain Using Molecular Simulations
inferred← citeshttps://doi.org/10.1007/978-1-0716-5249-7_5openalex-snapshot
Yeast Display of Single-Chain Fc Fragments with Modulated Binding of Effector Molecules
inferred← citeshttps://doi.org/10.1007/978-1-4939-9608-7_18openalex-snapshot
Analyzing Biomolecular Ensembles
inferred← citeshttps://doi.org/10.1007/978-1-61779-956-3_2openalex-snapshot
Overview of Computer Modeling of Cellulose
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_43openalex-snapshot
Protein’s Structure Prediction, Validation, and Refinement: In Silico Approach
inferred← citeshttps://doi.org/10.1007/978-3-319-62458-7_14openalex-snapshot
Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids
inferred← citeshttps://doi.org/10.1007/978-94-017-9245-5_7openalex-snapshot
Extended Structure of Rat Islet Amyloid Polypeptide in Solution
inferred← citeshttps://doi.org/10.1007/978-981-95-9823-6_6openalex-snapshot
Deciphering the Interaction of Phytochemical Molecules with Carboxymethyl Cellulase (CMCase) from Bacillus amyloliquefaciens SS35 Using Molecular Docking and Simulation
inferred← citeshttps://doi.org/10.1007/s00044-020-02670-wopenalex-snapshot
Molecular hybridization based design and synthesis of new benzo[5,6]chromeno[2,3-b]-quinolin-13(14H)-one analogs as cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1007/s00210-026-05323-8openalex-snapshot
The design and synthesis of cysteine protease inhibitors containing isoxazole bearing warheads against Leishmania donovani
inferred← citeshttps://doi.org/10.1007/s00210-026-05781-0openalex-snapshot
Subtractive proteomics-assisted putative drug target and inhibitor identification: a study based on six Candida species
inferred← citeshttps://doi.org/10.1007/s00214-023-03043-3openalex-snapshot
Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D
inferred← citeshttps://doi.org/10.1007/s00214-025-03261-xopenalex-snapshot
Impact of alkyl chain length in the design of N-aminorhodanine-based corrosion inhibitor: a combined density functional theory and molecular dynamics simulation approach
inferred← citeshttps://doi.org/10.1007/s00232-019-00093-2openalex-snapshot
Differential Dynamics Underlying the Gln27Glu Population Variant of the β2-Adrenergic Receptor
inferred← citeshttps://doi.org/10.1007/s00232-022-00219-zopenalex-snapshot
Interaction of Docetaxel with Phosphatidylcholine Membranes: A Combined Experimental and Computational Study
inferred← citeshttps://doi.org/10.1007/s00249-014-0991-8openalex-snapshot
Structural states of the flexible catalytic loop of M. tuberculosis tyrosyl-tRNA synthetase in different enzyme–substrate complexes
inferred← citeshttps://doi.org/10.1007/s00249-016-1157-7openalex-snapshot
Molecular basis and quantitative assessment of TRF1 and TRF2 protein interactions with TIN2 and Apollo peptides
inferred← citeshttps://doi.org/10.1007/s00249-025-01762-yopenalex-snapshot
Structural adaptability of SARS-CoV-2 Nsp1 with the host network
inferred← citeshttps://doi.org/10.1007/s00726-021-03098-1openalex-snapshot
Hunting the main protease of SARS-CoV-2 by plitidepsin: Molecular docking and temperature-dependent molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s00894-014-2140-9openalex-snapshot
Water-mediated potassium acetate intercalation in kaolinite as revealed by molecular simulation
inferred← citeshttps://doi.org/10.1007/s00894-018-3817-2openalex-snapshot
Structures, intermolecular interactions, and chemical hardness of binary water–organic solvents: a molecular dynamics study
inferred← citeshttps://doi.org/10.1007/s00894-019-4165-6openalex-snapshot
The structural basis for membrane assembly of immunoreceptor signalling complexes
inferred← citeshttps://doi.org/10.1007/s00894-019-4232-zopenalex-snapshot
Enhanced GROMACS: toward a better numerical simulation framework
inferred← citeshttps://doi.org/10.1007/s00894-020-04472-8openalex-snapshot
Computational analysis of complement inhibitor compstatin using molecular dynamics
inferred← citeshttps://doi.org/10.1007/s00894-022-05084-0openalex-snapshot
Molecular docking studies of natural immunomodulators indicate their interactions with the CD40L of CD40/CD40L pathway and CSF1R kinase domain of microglia
inferred← citeshttps://doi.org/10.1007/s00894-023-05479-7openalex-snapshot
Identification of novel C-15 fluoro isosteviol derivatives for GABA-AT inhibition by in silico investigations
inferred← citeshttps://doi.org/10.1007/s00894-023-05520-9openalex-snapshot
Investigation of the inhibitory behavior of XFE and mitoxantrone molecules in interaction with AKT1 protein: a molecular dynamics simulation study
inferred← citeshttps://doi.org/10.1007/s00894-024-05996-zopenalex-snapshot
Molecular interactions of the Omicron, Kappa, and Delta SARS-CoV-2 spike proteins with quantum dots of graphene oxide
inferred← citeshttps://doi.org/10.1007/s00894-024-06023-xopenalex-snapshot
Diffusion of curcumin in PLGA-based carriers for drug delivery: a molecular dynamics study
inferred← citeshttps://doi.org/10.1007/s00894-026-06873-7openalex-snapshot
Size and solvent effects on cellulose transverse anisotropy and toughening design
inferred← citeshttps://doi.org/10.1007/s10450-019-00179-2openalex-snapshot
Understanding the role of hydrogen bonds in destruction of DNA by screening interactions of Flutamide anticancer drug with nucleotides bases: DFT perspective, MD simulation and free energy calculation
inferred← citeshttps://doi.org/10.1007/s10499-025-02357-2openalex-snapshot
Molecular insights into GnRH3-associated peptide structure and reproductive responses in Channa striata stimulated with sGnRH analogue
inferred← citeshttps://doi.org/10.1007/s10528-025-11269-yopenalex-snapshot
Novel Frameshift Deletion Pathogenic Variant Characterization in Tuberous Sclerosis-2 Using Exome Sequencing and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1007/s10787-026-02207-4openalex-snapshot
Multi-target modulation of inflammatory pathways by Colchicum luteum in rheumatoid arthritis through experimental and in silico evidence
inferred← citeshttps://doi.org/10.1007/s10787-026-02375-3openalex-snapshot
Integrated network pharmacology and experimental investigation of the potential therapeutic effect of β-sitosterol in systemic lupus erythematosus
inferred← citeshttps://doi.org/10.1007/s10822-025-00704-2openalex-snapshot
Integrated computational and experimental evaluation of grossamide as a natural product scaffold for dual carbohydrase inhibition in diabetes
inferred← citeshttps://doi.org/10.1007/s10822-026-00785-7openalex-snapshot
In silico and in vitro study for the limonoid isolated from Swietenia macrophylla as potential α-glucosidase inhibitor
inferred← citeshttps://doi.org/10.1007/s10867-025-09686-6openalex-snapshot
Structural insight in understanding the impact of mutation at position 88 and 94 of DNA gyrase A of Mycobacterium tuberculosis in developing resistance against delafloxacin
inferred← citeshttps://doi.org/10.1007/s10895-025-04302-1openalex-snapshot
In Silico Structural Study, Design and Efficacy Evaluation of Fluoro Isoxazolidine Derivatives as Potential Antibacterial Agents
inferred← citeshttps://doi.org/10.1007/s10930-024-10186-0openalex-snapshot
Computational Deciphering of the Role of S100A8 and S100A9 Proteins and Their Changes in the Structure Assembly Influences Their Interaction with TLR4, RAGE, and CD36
inferred← citeshttps://doi.org/10.1007/s10989-014-9424-xopenalex-snapshot
Inhibition of Pore Formation by Blocking the Assembly of Staphylococcus aureus α-Hemolysin Through a Novel Peptide Inhibitor: an In Silco Approach
inferred← citeshttps://doi.org/10.1007/s11030-022-10571-wopenalex-snapshot
Molecular dynamics articulated multilevel virtual screening protocol to discover novel dual PPAR α/γ agonists for anti-diabetic and metabolic applications
inferred← citeshttps://doi.org/10.1007/s11030-022-10579-2openalex-snapshot
In silico study reveals unconventional interactions between MDC1 of DDR and Beclin-1 of autophagy
inferred← citeshttps://doi.org/10.1007/s11030-023-10681-zopenalex-snapshot
Identification of phytochemical inhibitors targeting phosphate acetyltransferase of Mycoplasma genitalium: insights from virtual screening and molecular dynamics studies
inferred← citeshttps://doi.org/10.1007/s11030-024-11103-4openalex-snapshot
Pharmacophore-based identification and in Silico characterization of microbial metabolites as potential modulators of Wnt signaling pathway in colorectal cancer therapy
inferred← citeshttps://doi.org/10.1007/s11030-026-11509-2openalex-snapshot
Computational identification of quinoxaline-based 2-pyrazoline hybrids targeting monoamine oxidase A
inferred← citeshttps://doi.org/10.1007/s11030-026-11519-0openalex-snapshot
Validated virtual screening models for identifying allosteric inhibitors of ATP-citrate lyase: the role of docking scores and protein–ligand interaction similarity in hit selection
inferred← citeshttps://doi.org/10.1007/s11030-026-11623-1openalex-snapshot
Computational identification of marine-derived therapeutic leads targeting the acyl-homoserine-lactone synthase (AHL) in drug-resistant Acinetobacter baumannii (Strain AYE)
inferred← citeshttps://doi.org/10.1007/s11033-026-11900-0openalex-snapshot
Expanding the genetic spectrum of neurogenetic disorders in moroccan families by exome sequencing: identification of candidate variants in RYR3, POLR3A, and LAMA2
inferred← citeshttps://doi.org/10.1007/s11120-024-01093-7openalex-snapshot
The synergy between the PscC subunits for electron transfer to the P840 special pair in Chlorobaculum tepidum
inferred← citeshttps://doi.org/10.1007/s11164-025-05761-8openalex-snapshot
New 5-iodoisatin-thiosemicarbazones: preparation, spectroscopic characterization, antioxidant, urease inhibition activities, DFT studies, molecular docking, and molecular dynamic simulations
inferred← citeshttps://doi.org/10.1007/s11224-020-01553-5openalex-snapshot
Molecular dynamics simulation involved in expounding the activation of adrenoceptors by sympathetic nervous system signaling
inferred← citeshttps://doi.org/10.1007/s11696-024-03407-4openalex-snapshot
Molecular dynamics-guided insight into the adsorption–inhibition mechanism for controlling ice growth/melt of antifreeze protein type IV mutant from longhorn sculpin fish
inferred← citeshttps://doi.org/10.1007/s11696-025-04543-1openalex-snapshot
Exploring phenothiazine derivatives: green synthesis, computational modelling, and experimental validation for breast cancer therapy
inferred← citeshttps://doi.org/10.1007/s11696-026-05140-6openalex-snapshot
Integrative analysis of miRNA in COVID-19 using machine learning and in-silico approaches
inferred← citeshttps://doi.org/10.1007/s12010-024-05173-1openalex-snapshot
In Vitro Cytotoxic Potential and Integrated Network Pharmacology, Molecular Docking and Molecular Dynamic Approaches to Decipher the Mechanism of Gymnostachyum febrifugum Benth., in the Treatment of Breast Cancer
inferred← citeshttps://doi.org/10.1007/s12010-026-05921-5openalex-snapshot
Functional Annotation Identifies 3-Oxoacyl Synthase III as a Druggable Target in Nocardia asteroides FDAARGOS1485: A Multi-Tier Structure-Guided Computational Discovery of Marine-Derived Therapeutic Leads
inferred← citeshttps://doi.org/10.1007/s12013-024-01478-4openalex-snapshot
Data Mining and in Silico Analysis of Ethiopian Traditional Medicine: Unveiling the Therapeutic Potential of Rumex abyssinicus Jacq.
inferred← citeshttps://doi.org/10.1007/s12013-025-01842-yopenalex-snapshot
Potential of Amaranthus tricolor Terpenoids in Managing Obesity by Modulating the PI3K/AKT Pathway: A Network Pharmacology Approach
inferred← citeshttps://doi.org/10.1007/s12026-023-09374-4openalex-snapshot
Designing of multi-epitope peptide vaccine against Acinetobacter baumannii through combined immunoinformatics and protein interaction–based approaches
inferred← citeshttps://doi.org/10.1007/s12026-026-09775-1openalex-snapshot
Epitope prediction and immunogenicity assessment of Leishmania donovani TryS protein as a potential vaccine candidate
inferred← citeshttps://doi.org/10.1007/s12033-019-00159-5openalex-snapshot
Biochemical, Kinetic, and Computational Structural Characterization of Shikimate Kinase from Methicillin-Resistant Staphylococcus aureus
inferred← citeshttps://doi.org/10.1007/s12033-023-00728-9openalex-snapshot
Screening of Prospective Antiallergic Compound as FcεRI Inhibitors and Its Antiallergic Efficacy Through Immunoinformatics Approaches
inferred← citeshttps://doi.org/10.1007/s12033-024-01329-wopenalex-snapshot
Computational Evaluation of Fusarium nygamai Compounds as AcrD Efflux Pump Protein Inhibitors of Salmonella Typhimurium
inferred← citeshttps://doi.org/10.1007/s12079-022-00720-zopenalex-snapshot
Estrogens drive the endoplasmic reticulum-associated degradation and promote proto-oncogene c-Myc expression in prostate cancer cells by androgen receptor/estrogen receptor signaling
inferred← citeshttps://doi.org/10.1007/s12247-026-10512-2openalex-snapshot
Structure-Guided Discovery of Phytochemical Leads Targeting the Glucocorticoid Receptor (NR3C1) for Anti-Stress Activity: Computational Insights from Multi-Tier Virtual Screening and Structural Dynamics
inferred← citeshttps://doi.org/10.1007/s12247-026-10569-zopenalex-snapshot
Natural Compounds as Potential Inhibitors of Monkeypox A42R: Docking, Dynamics, and Energetic Insights
inferred← citeshttps://doi.org/10.1007/s12257-026-00319-wopenalex-snapshot
Macroscopic joint-based analysis of protein ensembles generated by molecular dynamics simulation
inferred← citeshttps://doi.org/10.1007/s12274-023-6336-0openalex-snapshot
Bioinspired mineral-in-shell nanoarchitectonics: Functional empowerment of mineral precursors for guiding intradentinal mineralization
inferred← citeshttps://doi.org/10.1007/s13205-025-04583-0openalex-snapshot
Targeting cell wall synthesis and metabolic homeostasis in H. pylori: strategies for novel drug development
inferred← citeshttps://doi.org/10.1007/s13205-026-04772-5openalex-snapshot
α-Glucosidase inhibitor: identifying key targets and mechanisms in type 2 diabetes
inferred← citeshttps://doi.org/10.1007/s13206-022-00088-7openalex-snapshot
DNA-Wrapped CNT Sensor for Small Nucleic Acid Detection: Influence of Short Complementary Sequence
inferred← citeshttps://doi.org/10.1007/s13337-026-00975-9openalex-snapshot
Structure-Based identification and triplicate molecular dynamics evaluation of phytochemical inhibitors targeting the nipah virus nucleocapsid protein
inferred← citeshttps://doi.org/10.1007/s13538-025-01888-6openalex-snapshot
Comprehensive Assessment of 2-(3-Methoxyphenylamino)-2-Oxoethyl Methacrylate: Spectroscopic, Computational, Toxicological, Molecular Docking and Dynamic Studies with STAT3 Protein
inferred← citeshttps://doi.org/10.1007/s13721-023-00421-6openalex-snapshot
Galangin for COVID-19 and Mucormycosis co-infection: a potential therapeutic strategy of targeting critical host signal pathways triggered by SARS-CoV-2 and Mucormycosis
inferred← citeshttps://doi.org/10.1007/s13721-025-00602-5openalex-snapshot
Integrating host-pathogen interactions with AI, cheminformatics and network pharmacology for peptide-based dual inhibitors against SARS-CoV-2
inferred← citeshttps://doi.org/10.1007/s13721-026-00791-7openalex-snapshot
Decoding PCOS pathogenesis: deleterious mutations in PEPD and ZNF572 uncovered by transcriptomics and molecular dynamics
inferred← citeshttps://doi.org/10.1007/s13738-025-03298-6openalex-snapshot
Design, Synthesis, Characterization, and in Silico studies of Thiazolidinone derivatives with enhanced binding affinity to Efavirenz
inferred← citeshttps://doi.org/10.1007/s40203-024-00258-5openalex-snapshot
Marine natural compounds as potential CBP bromodomain inhibitors for treating cancer: an in-silico approach using molecular docking, ADMET, molecular dynamics simulations and MM-PBSA binding free energy calculations
inferred← citeshttps://doi.org/10.1007/s40203-025-00319-3openalex-snapshot
In-silico structural and functional analysis of nonsynonymous single nucleotide polymorphisms in human FOLH1 gene
inferred← citeshttps://doi.org/10.1007/s40203-025-00484-5openalex-snapshot
Targeting thymidylate kinase of Mycoplasma genitalium with phytochemicals: insights from molecular docking and dynamics studies
inferred← citeshttps://doi.org/10.1007/s40203-026-00574-yopenalex-snapshot
Deciphering the potential of flavonols as SARS-CoV-2 MPro inhibitors: an in silico investigation using pass prediction, molecular docking, molecular dynamics simulation and ADMET analysis
inferred← citeshttps://doi.org/10.1007/s40203-026-00640-5openalex-snapshot
Deciphering the anxiolytic mechanism of glycowithenolides from Withania somnifera: insights from network pharmacology, molecular docking, and simulation studies
inferred← citeshttps://doi.org/10.1007/s40203-026-00690-9openalex-snapshot
Integrated in silico pharmacology of Pleurotus ostreatus-derived bioactive compounds targeting EGFR using network pharmacology and molecular
inferred← citeshttps://doi.org/10.1007/s40203-026-00728-yopenalex-snapshot
Quinoline clubbed triazole hybrids as VEGFR-2 targeted anticancer agents: synthesis, molecular modeling, and biological evaluation
inferred← citeshttps://doi.org/10.1007/s42514-023-00169-5openalex-snapshot
FILL: a heterogeneous resource scheduling system addressing the low throughput problem in GROMACS
inferred← citeshttps://doi.org/10.1007/s42535-026-01627-5openalex-snapshot
Anti-oxidant and phytochemicals analysis, in–silico identification of bioactive phytochemicals from Dillenia indica L. (Dilleniaceae) fruit as a potential inhibitor for VEGFR2 protein
inferred← citeshttps://doi.org/10.1007/s42770-022-00696-3openalex-snapshot
Anti-enteric efficacy and mode of action of tridecanoic acid methyl ester isolated from Monochoria hastata (L.) Solms leaf
inferred← citeshttps://doi.org/10.1007/s44366-025-0073-8openalex-snapshot
Interactive Molecular Dynamics in Virtual Reality for Multidisciplinary Education: Theory and Higher Education Applications
inferred← citeshttps://doi.org/10.1007/s44371-024-00071-1openalex-snapshot
Exploration of marine natural compounds as promising MDM2 inhibitors for treating triple-negative breast cancer: insights from molecular docking, ADME/T studies, molecular dynamics simulation and MM-PBSA binding free energy calculations
inferred← citeshttps://doi.org/10.1007/s44371-026-00708-3openalex-snapshot
Computational modeling of the DprE1 and DprE2 protein interface for antitubercular drug discovery
inferred← citeshttps://doi.org/10.1007/s44372-025-00128-0openalex-snapshot
Identification of potential plant secondary metabolites targeting begomovirus-associated betasatellite virulence factor βC1 protein through molecular docking, simulation and MM-PBSA studies
inferred← citeshttps://doi.org/10.1007/s44373-024-00008-4openalex-snapshot
An insight for the interaction of Aceclofenac with hemoglobin using spectroscopic, electrochemical and in silico approaches
inferred← citeshttps://doi.org/10.1016/b978-0-443-21765-4.00004-6openalex-snapshot
Inhibition of gas hydrate growth
inferred← citeshttps://doi.org/10.1016/b978-0-444-63965-3.50464-5openalex-snapshot
Multi-scale modelling of solute partition equilibria of micelle-water and microemulsion-water systems using molecular dynamics and COSMOtherm
inferred← citeshttps://doi.org/10.1016/j.ab.2017.01.011openalex-snapshot
Joint refinement of FRET measurements using spectroscopic and computational tools
inferred← citeshttps://doi.org/10.1016/j.ab.2024.115619openalex-snapshot
Identification of potential inhibitors for drug resistance in acute lymphoblastic leukemia through differentially expressed gene analysis and in silico screening
inferred← citeshttps://doi.org/10.1016/j.abb.2018.02.005openalex-snapshot
The structurally similar TRFH domain of TRF1 and TRF2 dimers shows distinct behaviour towards TIN2
inferred← citeshttps://doi.org/10.1016/j.abb.2019.108114openalex-snapshot
Effect of oxidative stress on cystine transportation by xC‾ antiporter
inferred← citeshttps://doi.org/10.1016/j.abb.2023.109835openalex-snapshot
In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel
inferred← citeshttps://doi.org/10.1016/j.abb.2024.110164openalex-snapshot
Harnessing marine natural products to inhibit PAD4 triple mutant: A structure-based virtual screening approach for rheumatoid arthritis therapy
inferred← citeshttps://doi.org/10.1016/j.actatropica.2024.107356openalex-snapshot
Larvicidal activity of β-Citral: An In-vitro and In-silico study to understand its potential against mosquito
inferred← citeshttps://doi.org/10.1016/j.antiviral.2024.105949openalex-snapshot
Molecules targeting a novel homotrimer cavity of Spike protein attenuate replication of SARS-CoV-2
inferred← citeshttps://doi.org/10.1016/j.applthermaleng.2016.07.119openalex-snapshot
Pathway and energetics of the thermally-induced structural changes in microemulsions
inferred← citeshttps://doi.org/10.1016/j.apsusc.2015.09.081openalex-snapshot
Simulation assisted characterization of kaolinite–methanol intercalation complexes synthesized using cost-efficient homogenization method
inferred← citeshttps://doi.org/10.1016/j.apsusc.2022.154882openalex-snapshot
Influence of brine compositions on wetting preference of montmorillonite in rock/brine/oil system: An in silico study
inferred← citeshttps://doi.org/10.1016/j.arabjc.2023.105465openalex-snapshot
In vitro and in silico evaluation of the antimicrobial and antioxidant activities of spiropyrazoline oxindole congeners
inferred← citeshttps://doi.org/10.1016/j.bbabio.2015.05.018openalex-snapshot
On the Mg2+ binding site of the ε subunit from bacterial F-type ATP synthases
showing the first 200 of 1299 · page through all 1299
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.