On the public citation graph

CHARMM36: An Improved Force Field for Folded and Intrinsically Disordered Proteins

https://doi.org/10.1016/j.bpj.2016.11.971

0 signed · 146 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.

Claim with ORCID

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 See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.

See reference health

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.4730416openalex-extracted

Dramatic Increase in Unfolding Rate of Ubiquitin at High Sds Concentrations: A Threshold Value for Sds Penetration?

inferred← citeshttps://doi.org/10.1002/exp.20220008openalex-snapshot

Indocyanine green potentiated paclitaxel nanoprodrugs for imaging and chemotherapy

inferred← citeshttps://doi.org/10.1002/pep2.70010openalex-snapshot

Balancing Length and Hydrophobicity in Cationic Amphipathic Peptides: Insights From Biological Analysis and Molecular Simulation

inferred← citeshttps://doi.org/10.1002/pro.3780openalex-snapshot

Molecular dynamics simulations of an engineered T4 lysozyme exclude helix to sheet transition, and provide insights into long distance, intra‐protein switchable motion

inferred← citeshttps://doi.org/10.1002/pro.70677openalex-snapshot

Elliptical β ‐barrel deformation underlies gating in VDAC1

inferred← citeshttps://doi.org/10.1002/prot.70009openalex-snapshot

Investigating the Context‐Dependent Phase Separation of Human HOX Transcription Factors

inferred← citeshttps://doi.org/10.1002/slct.202503014openalex-snapshot

Structure‐Guided Repurposing of FDA‐Approved Drugs Targeting CCR2 for Immune Cell‐Mediated Neuropathic Pain

inferred← citeshttps://doi.org/10.1002/wcms.1512openalex-snapshot

Modeling molecular kinetics with Milestoning

inferred← citeshttps://doi.org/10.1007/978-981-99-6882-4_52openalex-snapshot

Machine Learning in Molecular Dynamics Simulation

inferred← citeshttps://doi.org/10.1007/s00203-026-04782-0openalex-snapshot

Evolution-driven terminal capping design in antimicrobial peptides revealed by combined experimental and MD simulation approaches

inferred← citeshttps://doi.org/10.1007/s00217-026-05040-9openalex-snapshot

In vitro and in silico investigation of the α-amylase and α-glucosidase inhibitory activities of phenolic compounds from Phoenix dactylifera L fruit

inferred← citeshttps://doi.org/10.1007/s00232-026-00379-2openalex-snapshot

Structure–Function Insights into Anionic and Cationic Undecapeptides: A Combined Modeling and Antibacterial Study

inferred← citeshttps://doi.org/10.1007/s00438-026-02466-4openalex-snapshot

Identification and functional characterization of a novel pathogenic DVL1 gene variant in Robinow syndrome

inferred← citeshttps://doi.org/10.1007/s12602-026-10919-wopenalex-snapshot

Exploration of Novel Antimicrobial Peptides from Gut Probiotics Enterococcus spp. Against Extensively drug-resistant Pathogens Through cutting-edge Computational Discovery

inferred← citeshttps://doi.org/10.1007/s40203-025-00437-yopenalex-snapshot

Computational investigation of behavioral toxicity syndromes (BTS) of synthetics halosubstituted semicarbazones

inferred← citeshttps://doi.org/10.1007/s40203-026-00619-2openalex-snapshot

Linamarin and its analogues as targeted therapeutic agents in cervical cancer: insights from atomistic molecular docking, dynamics and MMPBSA calculations

inferred← citeshttps://doi.org/10.1007/s44371-026-01029-1openalex-snapshot

Network pharmacology and molecular docking-based screening of phytochemicals as multitarget inhibitors of Epstein–Barr virus infection and associated malignancies

inferred← citeshttps://doi.org/10.1016/j.ajpath.2025.06.005openalex-snapshot

The Substructure of the Endothelial Glycocalyx in Rat Aorta and Its Interaction with the Low-Density Lipoproteins

inferred← citeshttps://doi.org/10.1016/j.arabjc.2024.105870openalex-snapshot

Drug design of new anti-EBOV inhibitors: QSAR, homology modeling, molecular docking and molecular dynamics studies

inferred← citeshttps://doi.org/10.1016/j.bbagen.2019.129508openalex-snapshot

The transition between active and inactive conformations of Abl kinase studied by rock climbing and Milestoning

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108764openalex-snapshot

Mechanistic insight and in-vitro validation of ampicillin/scoparone-functionalized ZnO nanoparticles as antioxidant, and antimicrobial therapeutics against antimicrobial-resistant Escherichia coli

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.109003openalex-snapshot

Design and synthesis of new Thieno[2,3-d]pyrimidine-based derivatives as anti-breast cancer: Biological evaluation, PIM-1 kinase inhibition, and in silico studies

inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.109116openalex-snapshot

Novel quinoxaline derivatives as promising cytotoxic agents: structure-based design, in silico studies, VEGFR-2 inhibition, and PI3K/AKT/mTOR pathway modulation

inferred← citeshttps://doi.org/10.1016/j.bpj.2025.09.020openalex-snapshot

Membrane protein hydration bridges polymer physics and biology

inferred← citeshttps://doi.org/10.1016/j.bpj.2026.02.033openalex-snapshot

Mechanism of MEK1 activation by phosphorylation

inferred← citeshttps://doi.org/10.1016/j.carbpol.2020.116906openalex-snapshot

Molecular dynamic simulation: Conformational properties of single-stranded curdlan in aqueous solution

inferred← citeshttps://doi.org/10.1016/j.carbpol.2021.117844openalex-snapshot

Molecular dynamic simulation: Structural insights of multi-stranded curdlan in aqueous solution

inferred← citeshttps://doi.org/10.1016/j.carbpol.2022.119276openalex-snapshot

Molecular dynamic simulation: Study on the recognition mechanism of linear β-(1 → 3)-D-glucan by Dectin-1

inferred← citeshttps://doi.org/10.1016/j.cej.2026.181186openalex-snapshot

Explainable reinforcement learning designs a LRP1-targeted BBB-penetrating peptide with spatial selectivity for glioblastoma therapy

inferred← citeshttps://doi.org/10.1016/j.diagmicrobio.2026.117310openalex-snapshot

Ubiquinone-based gene mutation and protein compactness of CoQ5 may contribute to a novel caspofungin resistance mode in Aspergillus flavus from pulmonary aspergillosis

inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118949openalex-snapshot

Multi-target Triazole–Benzopyrone hybrids modulating cholinergic dysfunction, oxidative stress, and neuroinflammation through GFAP/NF-κB/APOE/NLRP3 axis in Alzheimer's disease

inferred← citeshttps://doi.org/10.1016/j.fbio.2026.108808openalex-snapshot

Dynamics simulation of conformational trapping of preheated β-lactoglobulin and solubility, antioxidant, and conformational perturbation studies with caffeic acid

inferred← citeshttps://doi.org/10.1016/j.foodchem.2025.147508openalex-snapshot

Screening and characterization of ovalbumin active peptides for muscle repair: Computer simulation and in vitro activity validation

inferred← citeshttps://doi.org/10.1016/j.heliyon.2023.e13469openalex-snapshot

Rohitukine content across the geographical distribution of Dysoxylum binectariferum Hook F. and its natural derivatives as potential sources of CDK inhibitors

inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e35769openalex-snapshot

3D physiologically-informed deep learning for drug discovery of a novel vascular endothelial growth factor receptor-2 (VEGFR2)

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.130691openalex-snapshot

Multi-strategy orthogonal enhancement and analysis of aldo-keto reductase thermal stability

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.134530openalex-snapshot

Machine learning-guided multi-site combinatorial mutagenesis enhances the thermostability of pectin lyase

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.137119openalex-snapshot

Molecular dynamics simulation: Effect of sulfation on the structure of curdlan triple helix in aqueous solution

inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.137613openalex-snapshot

Effect of supramolecular chirality on nano-protein/cell interaction: An experimental and computational investigation

inferred← citeshttps://doi.org/10.1016/j.insi.2026.100299openalex-snapshot

Hydration site analysis and molecular simulations highlight drug repurposing opportunities for TRIM24 bromodomain inhibition

inferred← citeshttps://doi.org/10.1016/j.jbc.2023.104632openalex-snapshot

The intramembrane COOH-terminal domain of PRRT2 regulates voltage-dependent Na+ channels

inferred← citeshttps://doi.org/10.1016/j.jbiotec.2025.12.009openalex-snapshot

Rational design of a bifunctional glycosyltransferase for enhanced substrate promiscuity and thermostability

inferred← citeshttps://doi.org/10.1016/j.jddst.2026.108008openalex-snapshot

Potential of DOT1L cell-penetrating peptide to enhance delivery of HPV multi-epitope DNA vaccine candidate: Insights from in silico, in vitro and in vivo studies

inferred← citeshttps://doi.org/10.1016/j.jece.2026.121124openalex-snapshot

Molecular dynamics insights into urease stability under reservoir conditions: Implications for sustainable bio-cementation

inferred← citeshttps://doi.org/10.1016/j.jics.2022.100417openalex-snapshot

Evaluation of binding performance of bioactive compounds against main protease and mutant model spike receptor binding domain of SARS-CoV-2: Docking, ADMET properties and molecular dynamics simulation study

inferred← citeshttps://doi.org/10.1016/j.jmb.2024.168834openalex-snapshot

Unraveling the Membrane Topology of TMEM151A: A Step Towards Understanding its Cellular Role

inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108785openalex-snapshot

Aptamer biosensor design for the detection of endocrine-disrupting chemicals small organic molecules using novel bioinformatics methods

inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109111openalex-snapshot

Exploring novel insecticide candidates: Targeting Na+,K+ -ATPase in Drosophila melanogaster through computational and experimental approaches

inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109482openalex-snapshot

Multi-step in silico study of potential estrogen receptor alpha modulators: Integrating hierarchical virtual screening, pharmacokinetics, MM-GBSA, molecular dynamics, and DFT studies

inferred← citeshttps://doi.org/10.1016/j.jsps.2023.101776openalex-snapshot

Deep-sea fungal metabolites as potential inhibitors of glucose-regulatory enzymes: In silico structure–activity analysis

inferred← citeshttps://doi.org/10.1016/j.jtice.2026.106639openalex-snapshot

Trigger factor mediated folding and expression of human carbonic anhydrase in engineered Escherichia coli for CO2 sequestration

inferred← citeshttps://doi.org/10.1016/j.jtice.2026.106818openalex-snapshot

Deciphering ornithine decarboxylase from Escherichia coli Nissle to drive efficient high-value putrescine bioproduction

inferred← citeshttps://doi.org/10.1016/j.lwt.2024.116948openalex-snapshot

Engineered lipase from Thermomyces dupontii with improved thermostability for preparation of long-medium-long structured lipids

inferred← citeshttps://doi.org/10.1016/j.matchemphys.2026.133236openalex-snapshot

Molecular dynamics simulations of β-cyclodextrin-based metal-organic frameworks for anticancer drug adsorption: Unveiling adsorption mechanisms and drug-nanocarrier interactions

inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121622openalex-snapshot

The study on the dielectric properties of structural changes of surfactant aqueous solution by molecular dynamics simulation

inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142736openalex-snapshot

1,2,4-triazolo-1,5-benzodiazepine diastereoisomers: Synthesis, structural elucidation and computational insights for anti-ebola activity

inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144610openalex-snapshot

Anti-proliferative and antidiabetic potential of vanillin-linked isoxazole hybrids targeting α-glucosidase: Synthesis, in vitro and in silico evaluation

inferred← citeshttps://doi.org/10.1016/j.nbd.2023.106177openalex-snapshot

Missense mutations in the membrane domain of PRRT2 affect its interaction with Nav1.2 voltage-gated sodium channels

inferred← citeshttps://doi.org/10.1016/j.pharmthera.2025.108797openalex-snapshot

Conformationally adaptive therapeutic peptides for diseases caused by intrinsically disordered proteins (IDPs). New paradigm for drug discovery: Target the target, not the arrow

inferred← citeshttps://doi.org/10.1016/j.scca.2026.100217openalex-snapshot

Enhanced air pollution control: covalent-organic framework filters for capturing toxic mesitylene gases

inferred← citeshttps://doi.org/10.1016/j.ultsonch.2026.107826openalex-snapshot

RSM-GA-BP optimization of Ultrasound-Enzyme-Assisted deep eutectic solvent extraction (UEADESE) for flavonoids from Abelmoschus manihot (L.) leaves and mechanistic insights

inferred← citeshttps://doi.org/10.1021/acs.biomac.5c00335openalex-snapshot

Mechanically Activated Starch Reticular Nanostructure Traps Ferulic Acid as a Structural and Functional Cargo

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c00640openalex-snapshot

Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c03215openalex-snapshot

Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model

inferred← citeshttps://doi.org/10.1021/acs.jafc.5c00653openalex-snapshot

Engineered β-Carotene Hydroxylase with Excellent Thermostability Promotes Zeaxanthin Production in Yeast

inferred← citeshttps://doi.org/10.1021/acs.jafc.5c08449openalex-snapshot

Engineering Plant Terpene Synthase Pt PS30 for Enhanced Biopesticide Precursor Synthesis: Synergistic Optimization via Homologous Sequence Alignment and Structure-Guided Engineering

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00103openalex-snapshot

Revealing New Insights into the Dynamics of Human Aromatase Interacting with Cytochrome P450 Reductase in a Realistic Membrane Environment

inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00422openalex-snapshot

TIDGN: A Transfer Learning Framework for Predicting Interactions of Intrinsically Disordered Proteins with High Conformational Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00727openalex-snapshot

Performance of Markov State Models and Transition Networks on Characterizing Amyloid Aggregation Pathways from MD Data

inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00889openalex-snapshot

Modeling the Structure and Interactions of Intrinsically Disordered Peptides with Multiple Replica, Metadynamics-Based Sampling Methods and Force-Field Combinations

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00708openalex-snapshot

ScMiles2: A Script to Conduct and Analyze Milestoning Trajectories for Long Time Dynamics

inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00005openalex-snapshot

Exploring the Transferability of Replica Exchange Structure Reservoirs to Accelerate Generation of Ensembles for Alternate Hamiltonians or Protein Mutations

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00337openalex-snapshot

Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters

inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01275openalex-snapshot

Tensor Train Optimization for Conformational Sampling of Organic Molecules

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00882openalex-snapshot

Ion Permeation through a Phospholipid Membrane: Transition State, Path Splitting, and Calculation of Permeability

inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01030openalex-snapshot

ScMile: A Script to Investigate Kinetics with Short Time Molecular Dynamics Trajectories and the Milestoning Theory

inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02879openalex-snapshot

Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory

inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c02632openalex-snapshot

Exploring the Reaction Mechanism of HIV Reverse Transcriptase with a Nucleotide Substrate

inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c00122openalex-snapshot

Catalytic Magnesium as a Door Stop for DNA Sliding

inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c00264openalex-snapshot

Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning

inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c01478openalex-snapshot

Mechanistic Insight on General Protein-Binding Ability of ATP and the Impacts of Arginine Residues

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c02568openalex-snapshot

Phenomenological Model for the Efficient General Regulatory Role of Metabolites

inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b05860openalex-snapshot

Energetic Self-Folding Mechanism in α-Helices

inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c01255openalex-snapshot

Phase Transition in a Heterogeneous Membrane: Atomically Detailed Picture

inferred← citeshttps://doi.org/10.1021/acs.langmuir.6c00072openalex-snapshot

Orientation-Dependent Adsorption and Thermodynamics of Human Serum Albumin at Polyurethane Interfaces

inferred← citeshttps://doi.org/10.1021/acschemneuro.5c00357openalex-snapshot

Decoding the Relationship between Alzheimer’s Disease and Type-2 Diabetes via the Protein Aggregation Prism

inferred← citeshttps://doi.org/10.1021/acsomega.2c07708openalex-snapshot

Fuzzy Drug Targets: Disordered Proteins in the Drug-Discovery Realm

inferred← citeshttps://doi.org/10.1021/acsomega.6c01122openalex-snapshot

Peptide Design for Targeting BTB Domain Homodimerization of BACH2: Complementary In Silico and In Vitro Approaches

inferred← citeshttps://doi.org/10.1021/acssynbio.4c00624openalex-snapshot

GRACE: Generative Redesign in Artificial Computational Enzymology

inferred← citeshttps://doi.org/10.1021/jacs.8b11111openalex-snapshot

Why Does RNA Collapse? The Importance of Water in a Simulation Study of Helix–Junction–Helix Systems

inferred← citeshttps://doi.org/10.1038/s10038-026-01475-wopenalex-snapshot

Identification and structural characterisation of a novel mutation in the CNKSR2 gene associated with Houge-Type X-Linked Intellectual Developmental Disorder

inferred← citeshttps://doi.org/10.1038/s41467-021-27290-9openalex-snapshot

Engineering a PAM-flexible SpdCas9 variant as a universal gene repressor

inferred← citeshttps://doi.org/10.1038/s41467-024-45423-8openalex-snapshot

Emergence of slip-ideal-slip behavior in tip-links serve as force filters of sound in hearing

inferred← citeshttps://doi.org/10.1038/s41545-024-00311-yopenalex-snapshot

The strategy of three-dimensional Covalent Organic Frameworks to exclude dye contaminants in aqueous solutions

inferred← citeshttps://doi.org/10.1038/s41545-024-00315-8openalex-snapshot

Architectural design of 2D covalent organic frameworks (COFs) for pharmaceutical pollutant removal

inferred← citeshttps://doi.org/10.1038/s41545-024-00416-4openalex-snapshot

Selectivity and morphological engineering of a unique gallium−organic framework for antibiotics exclusion in water

inferred← citeshttps://doi.org/10.1039/c9qm00324jopenalex-snapshot

Atomistic understanding of interfacial interactions between bone morphogenetic protein-7 and graphene with different oxidation degrees

inferred← citeshttps://doi.org/10.1039/d5cy00460hopenalex-snapshot

Protein engineering of cellulase enzymes for enhanced binding to single-walled carbon nanotubes: a computational approach to enzyme recycling in biofuel applications

inferred← citeshttps://doi.org/10.1063/5.0177437openalex-snapshot

Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopy

inferred← citeshttps://doi.org/10.1080/03639045.2025.2457387openalex-snapshot

Comparison between molecular dynamics potentials for simulation of graphene-based nanomaterials for biomedical applications

inferred← citeshttps://doi.org/10.1080/07391102.2021.1914169openalex-snapshot

Computational study to evaluate the potency of phytochemicals inBoerhavia diffusaand the impact of point mutation on cyclin-dependent kinase 2-associated protein 1

inferred← citeshttps://doi.org/10.1080/07391102.2022.2085804openalex-snapshot

Identification of phytochemicals from Eclipta alba and assess their potentiality against Hepatitis C virus envelope glycoprotein: virtual screening, docking, and molecular dynamics simulation study

inferred← citeshttps://doi.org/10.1080/13880209.2026.2641262openalex-snapshot

Rabdosin B suppresses proliferation of nonsmall cell lung cancer by regulating the SRC/PI3K/AKT signaling pathway

inferred← citeshttps://doi.org/10.1089/omi.2025.0060openalex-snapshot

Targeting Cyclin-Dependent Kinase 12 (CDK12) for Cancer Therapy: Structure-Based Discovery of Two Novel CDK12 Inhibitors In Silico Using Integrated Bioinformatics

inferred← citeshttps://doi.org/10.1101/2020.07.27.223487openalex-snapshot

Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment

inferred← citeshttps://doi.org/10.1101/2021.01.18.427066openalex-snapshot

Hydrophobic residues advance the onset of simple coacervation in intrinsically disordered proteins at low densities: Insights from field theoretical simulations studies

inferred← citeshttps://doi.org/10.1101/2024.01.31.577620openalex-snapshot

Replicating enzymatic activity by positioning active sites with synthetic protein scaffolds

inferred← citeshttps://doi.org/10.1101/2025.03.12.642945openalex-snapshot

Cleaved vs. Uncleaved: How Furin Cleavage Reshapes the Conformational Landscape of SARS-CoV-2 Spike

inferred← citeshttps://doi.org/10.1101/725697openalex-snapshot

SIZ1 is a nuclear host target of the nematode effector GpRbp1 from Globodera pallida that acts as a negative regulator of basal plant defense to cyst nematodes

inferred← citeshttps://doi.org/10.1107/s2052252520008830openalex-snapshot

Machine learning deciphers structural features of RNA duplexes measured with solution X-ray scattering

inferred← citeshttps://doi.org/10.1111/febs.17033openalex-snapshot

HB‐EGF promotes progenitor cell proliferation and sensory neuron regeneration in the zebrafish olfactory epithelium

inferred← citeshttps://doi.org/10.1126/science.abf7958openalex-snapshot

Structure reveals the activation mechanism of the MC4 receptor to initiate satiation signaling

inferred← citeshttps://doi.org/10.1142/s2737416525500802openalex-snapshot

Advancing ASFV Vaccine Development: A Multi-epitope Vaccine Design via in silico Techniques

inferred← citeshttps://doi.org/10.1155/2021/6623912openalex-snapshot

Network Pharmacology and Molecular Docking‐Based Prediction of the Mechanism of Qianghuo Shengshi Decoction against Rheumatoid Arthritis

inferred← citeshttps://doi.org/10.1186/s12951-024-03012-3openalex-snapshot

Asymmetrically PEGylated and amphipathic heptamethine indocyanine dyes potentiate radiotherapy of renal cell carcinoma via mitochondrial targeting

inferred← citeshttps://doi.org/10.1371/journal.pone.0298716openalex-snapshot

Heterologous expression and characterization of mutant cellulase from indigenous strain of Aspergillus niger

inferred← citeshttps://doi.org/10.1371/journal.pone.0307579openalex-snapshot

In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40

inferred← citeshttps://doi.org/10.1371/journal.pone.0315245openalex-snapshot

Discovery of novel TACE inhibitors using graph convolutional network, molecular docking, molecular dynamics simulation, and Biological evaluation

inferred← citeshttps://doi.org/10.15376/biores.18.4.8223-8248openalex-snapshot

Cellulose Iβ behaviors in non-solvent liquid media: Molecular dynamic simulations

inferred← citeshttps://doi.org/10.18174/497314openalex-snapshot

Molecular characterization of nucleus-associated virulence targets of effector GpRbp-1 from Globodera pallida

inferred← citeshttps://doi.org/10.20961/alchemy.18.2.54997.140-147openalex-snapshot

Penambatan Molekul dan Simulasi Dinamika Molekular Kandungan Minyak Kayu Manis dan Minyak Serai Dapur Sebagai Antibakteri Methicillin Resistant Staphylococcus aureus

inferred← citeshttps://doi.org/10.2174/0929866528666211126161200openalex-snapshot

Effect of Disease Causing Missense Mutations on Intrinsically Disordered Regions in Proteins

inferred← citeshttps://doi.org/10.25259/ajc_624_2025openalex-snapshot

In silico discovery of novel quinazolin-4-one derivatives as potent 3CLpro inhibitors using 2D-QSAR, molecular docking, and molecular dynamics

inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-4gg4gopenalex-snapshot

Modelling the structure and interactions of intrinsically disordered peptides with multiple-replica, metadynamics-based sampling methods and force-field combinations

inferred← citeshttps://doi.org/10.3389/fmicb.2018.02743openalex-snapshot

In silico Design of Laccase Thermostable Mutants From Lacc 6 of Pleurotus Ostreatus

inferred← citeshttps://doi.org/10.3389/fphar.2025.1599297openalex-snapshot

Flunarizine as a potential repurposed drug for the serotonin transporter inhibition: an integrated approach for therapeutic development against major depressive disorder

inferred← citeshttps://doi.org/10.3390/antibiotics15080801openalex-snapshot

Synthesis and In Vivo Antifungal Evaluation of 3-Acyl-bromoindole Regioisomers: A Multi-Targeting Study on Postharvest Pathogen Control and Molecular Dynamics

inferred← citeshttps://doi.org/10.3390/app15116095openalex-snapshot

Synthesis, In Vitro Anti-Inflammatory Activity, Molecular Docking, Molecular Dynamics and DFT Calculations of Thiazoline-2-Thione Derivatives

inferred← citeshttps://doi.org/10.3390/bioengineering13030341openalex-snapshot

A Mechanistic, Architecture-Dependent Study Combining Experiments and Molecular Dynamics to Explain AMP Release from GO–PEI Coatings

inferred← citeshttps://doi.org/10.3390/cimb45120638openalex-snapshot

In Silico Analysis of SARS-CoV-2 Non-Structural Proteins Reveals an Interaction with the Host’s Heat Shock Proteins That May Contribute to Viral Replications and Development

inferred← citeshttps://doi.org/10.3390/foods14010082openalex-snapshot

Dynamics and Stability Mechanism of Lactoferrin–EPA During Emulsification Process: Insights from Macroscopic and Molecular Perspectives

inferred← citeshttps://doi.org/10.3390/ijms20092300openalex-snapshot

Towards A Molecular Understanding of The Cannabinoid Related Orphan Receptor GPR18: A Focus on Its Constitutive Activity

inferred← citeshttps://doi.org/10.3390/ijms24054397openalex-snapshot

Identifying Drug Candidates for COVID-19 with Large-Scale Drug Screening

inferred← citeshttps://doi.org/10.3390/molecules26247438openalex-snapshot

Polyphenols as Potential Inhibitors of SARS-CoV-2 RNA Dependent RNA Polymerase (RdRp)

inferred← citeshttps://doi.org/10.3390/molecules28031464openalex-snapshot

Three-Dimensional-QSAR and Relative Binding Affinity Estimation of Focal Adhesion Kinase Inhibitors

inferred← citeshttps://doi.org/10.3390/molecules28217414openalex-snapshot

Recent Progress in Solution Structure Studies of Photosynthetic Proteins Using Small-Angle Scattering Methods

inferred← citeshttps://doi.org/10.3390/pathogens12040591openalex-snapshot

An In Silico Functional Analysis of Non-Synonymous Single-Nucleotide Polymorphisms of Bovine CMAH Gene and Potential Implication in Pathogenesis

inferred← citeshttps://doi.org/10.3390/plants14182828openalex-snapshot

Network Pharmacology, Molecular Docking and Molecular Dynamics Studies to Predict the Molecular Targets and Mechanisms of Action of Melissa officinalis Phytoconstituents in Type-2 Diabetes Mellitus

inferred← citeshttps://doi.org/10.3390/polym14235263openalex-snapshot

Differences in the Elastomeric Behavior of Polyglycine-Rich Regions of Spidroin 1 and 2 Proteins

inferred← citeshttps://doi.org/10.3390/polym16020299openalex-snapshot

Application of Polymeric CO2 Thickener Polymer-Viscosity-Enhance in Extraction of Low-Permeability Tight Sandstone

inferred← citeshttps://doi.org/10.54033/cadpedv21n3-249openalex-snapshot

Imunogenicidade da proteína e do Sars-Cov-2: potencial para imunodiagnóstico e alvo terapêutico da Covid-19

inferred← citeshttps://doi.org/10.54097/ya4mb286openalex-snapshot

Effects of C479W Mutation on the Structure and Function of Band 3 Protein

inferred← citeshttps://doi.org/10.55905/cuadv17n7-051openalex-snapshot

Usando Dinâmica Molecular e Rede Neural na Análise de Fármacos no Combate ao Vírus Marburg

inferred← citeshttps://doi.org/10.55905/cuadv17n8-022openalex-snapshot

Análise de fármacos através ligações de hidrogênio no combate ao vírus Marburg

inferred← citeshttps://doi.org/10.64898/2026.06.10.731390openalex-snapshot

Mechanistic Insights into MLKL Activation via Allosteric Pathways Identified Through Molecular Models

inferred← citeshttps://doi.org/10.70675/38b7de3fze073z48dbz8e53z997a336098c3openalex-snapshot

Contributions des simulations de dynamique moléculaire pour la compréhension des interactions de rhamnolipides avec des membranes fongiques biomimétiques

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.