On the public citation graph
Addressing Limitations with the MM-GB/SA Scoring Procedure using the WaterMap Method and Free Energy Perturbation Calculations
0 signed · 140 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known work and none has been retracted — and get a dated CiteStamped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)1097-0134(199604)24:4<433::aid-prot3>3.0.co;2-fopenalex-snapshot
Hydrophilicity of cavities in proteins
inferredcites →https://doi.org/10.1002/jcc.540160805openalex-snapshot
An empirical boundary potential for water droplet simulations
inferredcites →https://doi.org/10.1002/pro.177openalex-snapshot
High‐energy water sites determine peptide binding affinity and specificity of PDZ domains
inferredcites →https://doi.org/10.1002/prot.20088openalex-snapshot
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1007/s002140000216openalex-snapshot
How accurate can molecular dynamics/linear response and Poisson-Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case
inferredcites →https://doi.org/10.1007/s10822-009-9281-4openalex-snapshot
Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide
inferredcites →https://doi.org/10.1016/0022-2836(82)90153-xopenalex-snapshot
A geometric approach to macromolecule-ligand interactions
inferredcites →https://doi.org/10.1016/j.drudis.2009.01.012openalex-snapshot
Healthy skepticism: assessing realistic model performance
inferredcites →https://doi.org/10.1016/s0006-3495(97)78756-3openalex-snapshot
The statistical-thermodynamic basis for computation of binding affinities: a critical review
inferredcites →https://doi.org/10.1021/ar00161a004openalex-snapshot
Free energy calculations: a breakthrough for modeling organic chemistry in solution
inferredcites →https://doi.org/10.1021/ar010030mopenalex-snapshot
Free Energy Simulations Come of Age: Protein−Ligand Recognition
inferredcites →https://doi.org/10.1021/ci0502855openalex-snapshot
Physics-Based Scoring of Protein−Ligand Complexes: Enrichment of Known Inhibitors in Large-Scale Virtual Screening
inferredcites →https://doi.org/10.1021/ci800004wopenalex-snapshot
MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization
inferredcites →https://doi.org/10.1021/cr00023a004openalex-snapshot
Free energy calculations: Applications to chemical and biochemical phenomena
inferredcites →https://doi.org/10.1021/ct6003406openalex-snapshot
Improving Docking Accuracy through Molecular Mechanics Generalized Born Optimization and Scoring
inferredcites →https://doi.org/10.1021/j100116a025openalex-snapshot
Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation
inferredcites →https://doi.org/10.1021/ja00172a038openalex-snapshot
Semianalytical treatment of solvation for molecular mechanics and dynamics
inferredcites →https://doi.org/10.1021/ja00175a048openalex-snapshot
Hydration of cavities in proteins: a molecular dynamics approach
inferredcites →https://doi.org/10.1021/ja00273a048openalex-snapshot
Dynamics and design of enzymes and inhibitors
inferredcites →https://doi.org/10.1021/ja0057474openalex-snapshot
The Importance of Solute−Solvent van der Waals Interactions with Interior Atoms of Biopolymers
inferredcites →https://doi.org/10.1021/ja0377908openalex-snapshot
Standard Free Energy of Releasing a Localized Water Molecule from the Binding Pockets of Proteins: Double-Decoupling Method
inferredcites →https://doi.org/10.1021/ja055438jopenalex-snapshot
Elucidation of Fatty Acid Amide Hydrolase Inhibition by Potent α-Ketoheterocycle Derivatives from Monte Carlo Simulations
inferredcites →https://doi.org/10.1021/ja066980qopenalex-snapshot
Classification of Water Molecules in Protein Binding Sites
inferredcites →https://doi.org/10.1021/ja0771033openalex-snapshot
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
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/jm000241hopenalex-snapshot
Binding of a Diverse Set of Ligands to Avidin and Streptavidin: An Accurate Quantitative Prediction of Their Relative Affinities by a Combination of Molecular Mechanics and Continuum Solvent Models
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm0100279openalex-snapshot
Are Free Energy Calculations Useful in Practice? A Comparison with Rapid Scoring Functions for the p38 MAP Kinase Protein System
inferredcites →https://doi.org/10.1021/jm010117dopenalex-snapshot
Oxindole-Based Inhibitors of Cyclin-Dependent Kinase 2 (CDK2): Design, Synthesis, Enzymatic Activities, and X-ray Crystallographic Analysis
inferredcites →https://doi.org/10.1021/jm0200660openalex-snapshot
Design, Synthesis, and Activity of a Novel Series of Factor Xa Inhibitors: Optimization of Arylamidine Groups
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm050306mopenalex-snapshot
Evaluating the Molecular Mechanics Poisson−Boltzmann Surface Area Free Energy Method Using a Congeneric Series of Ligands to p38 MAP Kinase
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm051256oopenalex-snapshot
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/jm060522aopenalex-snapshot
Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
inferredcites →https://doi.org/10.1021/jm060763iopenalex-snapshot
Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding
inferredcites →https://doi.org/10.1021/jm900565copenalex-snapshot
The Glutamate Receptor GluR5 Agonist (S)-2-Amino-3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl)propionic Acid and the 8-Methyl Analogue: Synthesis, Molecular Pharmacology, and Biostructural Characterization†PDB ID: 2WKY.
inferredcites →https://doi.org/10.1021/jm980536jopenalex-snapshot
A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
inferredcites →https://doi.org/10.1021/jm980667kopenalex-snapshot
Design, Synthesis, and Activity of 2,6-Diphenoxypyridine-Derived Factor Xa Inhibitors
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1021/jp0006274openalex-snapshot
Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies: Numerical Results and Implications for Theories of Hydrophobic Solvation
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/jp0484579openalex-snapshot
Free Energies of Hydration from a Generalized Born Model and an All-Atom Force Field
inferredcites →https://doi.org/10.1021/jp066831uopenalex-snapshot
Secondary Structure Bias in Generalized Born Solvent Models: Comparison of Conformational Ensembles and Free Energy of Solvent Polarization from Explicit and Implicit Solvation
inferredcites →https://doi.org/10.1021/jp9047456openalex-snapshot
Prediction of the Water Content in Protein Binding Sites
inferredcites →https://doi.org/10.1021/jp981628nopenalex-snapshot
The Role of Bonded Terms in Free Energy Simulations: 1. Theoretical Analysis
inferredcites →https://doi.org/10.1023/a:1012266200343openalex-snapshot
Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain
inferredcites →https://doi.org/10.1023/a:1022446720849openalex-snapshot
The consequences of translational and rotational entropy lost by small molecules on binding to proteins
inferredcites →https://doi.org/10.1039/b608269fopenalex-snapshot
Molecular mechanics methods for predicting protein–ligand binding
inferredcites →https://doi.org/10.1063/1.445869openalex-snapshot
Comparison of simple potential functions for simulating liquid water
inferredcites →https://doi.org/10.1063/1.449208openalex-snapshot
Monte Carlo simulation of differences in free energies of hydration
inferredcites →https://doi.org/10.1063/1.460608openalex-snapshot
The overlooked bond-stretching contribution in free energy perturbation calculations
inferredcites →https://doi.org/10.1073/pnas.0610494104openalex-snapshot
Ligand configurational entropy and protein binding
inferredcites →https://doi.org/10.1146/annurev.physchem.51.1.129openalex-snapshot
Generalized Born Models of Macromolecular Solvation Effects
inferredcites →https://doi.org/10.1177/1087057105281220openalex-snapshot
Virtual Ligand Screening against Escherichia coli Dihydrofolate Reductase: Improving Docking Enrichment Using Physics-Based Methods
inferredcites →https://doi.org/10.2174/092986706779026165openalex-snapshot
Towards Predictive Ligand Design With Free-Energy Based Computational Methods?
inferredcites →https://doi.org/10.5860/choice.36-5691openalex-snapshot
Encyclopedia of computational chemistry
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0471266949.bmc301openalex-snapshot
Docking, Scoring, and Virtual Screening in Drug Discovery
inferred← citeshttps://doi.org/10.1002/cmdc.201000533openalex-snapshot
Contribution of Explicit Solvent Effects to the Binding Affinity of Small‐Molecule Inhibitors in Blood Coagulation Factor Serine Proteases
inferred← citeshttps://doi.org/10.1002/cmdc.201402207openalex-snapshot
The Importance of Hydration Thermodynamics in Fragment‐to‐Lead Optimization
inferred← citeshttps://doi.org/10.1002/jcc.22888openalex-snapshot
Assessment of free energy predictors for ligand binding to a methyllysine histone code reader
inferred← citeshttps://doi.org/10.1002/jmr.2266openalex-snapshot
Latest developments in molecular docking: 2010–2011 in review
inferred← citeshttps://doi.org/10.1002/minf.201100014openalex-snapshot
Hybrid Steered Molecular Dynamics‐Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target.
inferred← citeshttps://doi.org/10.1002/pro.2168openalex-snapshot
The binding mechanism, multiple binding modes, and allosteric regulation of Staphylococcus aureus Sortase A probed by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1002/prot.23244openalex-snapshot
Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization
inferred← citeshttps://doi.org/10.1002/slct.202302295openalex-snapshot
Evaluating the Antiviral Potential of Phytocompounds from Mesua ferrea against SARS‐CoV‐2 Main Protease: Structure‐Based Virtual Screening and Molecular Dynamics Simulation Investigations
inferred← citeshttps://doi.org/10.1007/978-1-61779-465-0_17openalex-snapshot
MM-GB/SA Rescoring of Docking Poses
inferred← citeshttps://doi.org/10.1007/978-1-62703-017-5_13openalex-snapshot
Molecular Docking Methodologies
inferred← citeshttps://doi.org/10.1007/s00894-014-2273-xopenalex-snapshot
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach
inferred← citeshttps://doi.org/10.1007/s10822-013-9644-8openalex-snapshot
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
inferred← citeshttps://doi.org/10.1007/s10822-014-9794-3openalex-snapshot
Exploring the free-energy landscape of carbohydrate–protein complexes: development and validation of scoring functions considering the binding-site topology
inferred← citeshttps://doi.org/10.1007/s11696-024-03789-5openalex-snapshot
In silico approach for fighting human immunodeficiency virus: a drug repurposing strategy
inferred← citeshttps://doi.org/10.1016/b978-0-12-396521-9.00004-8openalex-snapshot
Structural Biology and Anticancer Drug Design
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12312-1openalex-snapshot
Drug Discovery Technologies: Current and Future Trends
inferred← citeshttps://doi.org/10.1016/j.abb.2015.08.002openalex-snapshot
Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.11.059openalex-snapshot
Computational modeling and design of renin inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2018.05.061openalex-snapshot
Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands
inferred← citeshttps://doi.org/10.1016/j.cbpa.2011.02.021openalex-snapshot
The role of computational methods in the identification of bioactive compounds
inferred← citeshttps://doi.org/10.1016/j.cbpa.2011.05.021openalex-snapshot
Free energy calculations of protein–ligand interactions
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.09.002openalex-snapshot
Grid-derived structure-based 3D pharmacophores and their performance compared to docking
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.11.001openalex-snapshot
Molecular dynamics-driven drug discovery: leaping forward with confidence
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.09.005openalex-snapshot
Discovery of potential and selective COX-1 inhibitory leads using pharmacophore modelling, in silico screening and in vitro evaluation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.03.004openalex-snapshot
Molecular modelling and competition binding study of Br-noscapine and colchicine provide insight into noscapinoid–tubulin binding site
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.09.005openalex-snapshot
Could MM-GBSA be accurate enough for calculation of absolute protein/ligand binding free energies?
inferred← citeshttps://doi.org/10.1017/s0033583511000096openalex-snapshot
Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00055openalex-snapshot
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00024openalex-snapshot
Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00776openalex-snapshot
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein–Ligand Binding Affinity Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01223openalex-snapshot
Input Pose is Key to Performance of Free Energy Perturbation: Benchmarking with Monoacylglycerol Lipase
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01340openalex-snapshot
On-the-Fly Sequential Design of Simple Peptides
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00411openalex-snapshot
Dissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein–Ligand Binding
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01031openalex-snapshot
Efficient Computation of Physical Charging Free Energies for Monatomic Ions at Any Charge along Alchemical Charging Pathways
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c02007openalex-snapshot
Cov_DOX: A Method for Structure Prediction of Covalent Protein–Ligand Bindings
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c02582openalex-snapshot
In Silico Methods for Ranking Ligand–Protein Interactions and Predicting Binding Affinities: Which Method is Right for You?
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00057openalex-snapshot
The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c00834openalex-snapshot
Revisiting MMPBSA by Adoption of MC-Based Surface Area/Volume, ANI-ML Potentials, and Two-Valued Interior Dielectric Constant
inferred← citeshttps://doi.org/10.1021/acsomega.3c08481openalex-snapshot
Coupling of SARS-CoV-2 to Aβ Amyloid Fibrils
inferred← citeshttps://doi.org/10.1021/ci200033nopenalex-snapshot
A Molecular Mechanics Approach to Modeling Protein–Ligand Interactions: Relative Binding Affinities in Congeneric Series
inferred← citeshttps://doi.org/10.1021/ci200138uopenalex-snapshot
A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease
inferred← citeshttps://doi.org/10.1021/ci3004754openalex-snapshot
Structural Modeling of HCV NS3/4A Serine Protease Drug-Resistance Mutations Using End-Point Continuum Solvation and Side-Chain Flexibility Calculations
inferred← citeshttps://doi.org/10.1021/ci3005786openalex-snapshot
Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies
inferred← citeshttps://doi.org/10.1021/ci4001458openalex-snapshot
Water Network Perturbation in Ligand Binding: Adenosine A2AAntagonists as a Case Study
inferred← citeshttps://doi.org/10.1021/ci500299hopenalex-snapshot
Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy
inferred← citeshttps://doi.org/10.1021/ct100215copenalex-snapshot
A Displaced-Solvent Functional Analysis of Model Hydrophobic Enclosures
inferred← citeshttps://doi.org/10.1021/ct200244popenalex-snapshot
A Direct Comparison of the MM-GB/SA Scoring Procedure and Free-Energy Perturbation Calculations Using Carbonic Anhydrase as a Test Case: Strengths and Pitfalls of Each Approach
inferred← citeshttps://doi.org/10.1021/ct200565uopenalex-snapshot
Improving MM-GB/SA Scoring through the Application of the Variable Dielectric Model
inferred← citeshttps://doi.org/10.1021/ct5000296openalex-snapshot
Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context
inferred← citeshttps://doi.org/10.1021/ct500161fopenalex-snapshot
Practical Aspects of Free-Energy Calculations: A Review
inferred← citeshttps://doi.org/10.1021/jm3009426openalex-snapshot
Spirocyclic Sulfamides as β-Secretase 1 (BACE-1) Inhibitors for the Treatment of Alzheimer’s Disease: Utilization of Structure Based Drug Design, WaterMap, and CNS Penetration Studies To Identify Centrally Efficacious Inhibitors
inferred← citeshttps://doi.org/10.1021/ml100008sopenalex-snapshot
Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor
inferred← citeshttps://doi.org/10.1021/ml200222uopenalex-snapshot
Application of MM-GB/SA and WaterMap to SRC Kinase Inhibitor Potency Prediction
inferred← citeshttps://doi.org/10.1038/nchem.2894openalex-snapshot
Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry
inferred← citeshttps://doi.org/10.1039/9781849735377-00195openalex-snapshot
Binding Free Energy Calculation and Scoring in Small-Molecule Docking
inferred← citeshttps://doi.org/10.1039/c9cp04096jopenalex-snapshot
Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein–protein Interactions
inferred← citeshttps://doi.org/10.1039/d2cp04584bopenalex-snapshot
Uncovering water effects in protein–ligand recognition: importance in the second hydration shell and binding kinetics
inferred← citeshttps://doi.org/10.1063/1.5058172openalex-snapshot
The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction
inferred← citeshttps://doi.org/10.1080/07391102.2013.834850openalex-snapshot
Novel potential inhibitors for adenylylsulfate reductase to control souring of water in oil industries
inferred← citeshttps://doi.org/10.1080/07391102.2023.2214232openalex-snapshot
All-atoms molecular dynamics study to screen potent efflux pump inhibitors against KpnE protein of Klebsiella pneumoniae
inferred← citeshttps://doi.org/10.1080/17460441.2019.1604677openalex-snapshot
The compromise of virtual screening and its impact on drug discovery
inferred← citeshttps://doi.org/10.1093/jmcb/mjv046openalex-snapshot
E-selectin ligand complexes adopt an extended high-affinity conformation
inferred← citeshttps://doi.org/10.1142/s233954781950002xopenalex-snapshot
A protein interaction free energy model based on amino acid residue contributions: Assessment of point mutation stability of T4 lysozyme
inferred← citeshttps://doi.org/10.1186/s12301-024-00469-4openalex-snapshot
The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study
inferred← citeshttps://doi.org/10.1517/17460441.2011.534452openalex-snapshot
Accounting for water molecules in drug design
inferred← citeshttps://doi.org/10.1517/17460441.2013.749853openalex-snapshot
Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap
inferred← citeshttps://doi.org/10.1517/17460441.2015.1032936openalex-snapshot
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
inferred← citeshttps://doi.org/10.17863/cam.38293openalex-snapshot
Computer-Aided Design of Ligands at Multiple Protein Targets for Multifactorial Diseases
inferred← citeshttps://doi.org/10.2174/157340911795677602openalex-snapshot
Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery
inferred← citeshttps://doi.org/10.3109/14756366.2011.618990openalex-snapshot
Prediction of estrogen receptor β ligands potency and selectivity by docking and MM-GBSA scoring methods using three different scaffolds
inferred← citeshttps://doi.org/10.3389/fchem.2022.921695openalex-snapshot
Exploring the Binding Mechanism of a Supramolecular Tweezer CLR01 to 14-3-3σ Protein via Well-Tempered Metadynamics
inferred← citeshttps://doi.org/10.3390/biom11081104openalex-snapshot
Tissue-Nonspecific Alkaline Phosphatase (TNAP) as the Enzyme Involved in the Degradation of Nucleotide Analogues in the Ligand Docking and Molecular Dynamics Approaches
inferred← citeshttps://doi.org/10.3390/molecules201018732openalex-snapshot
Charting a Path to Success in Virtual Screening
inferred← citeshttps://doi.org/10.3844/ajabssp.2013.89.106openalex-snapshot
Identification of Pharmacological Targets Combining Docking and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.51415/10321/879openalex-snapshot
Study of interaction between polyphenolic compounds and protein using computational and capillary electrophoresis techniques
inferred← citeshttps://doi.org/10.5772/intechopen.100665openalex-snapshot
Molecular Docking - Recent Advances
inferred← citeshttps://doi.org/10.5772/intechopen.1013528openalex-snapshot
Perspective Chapter: Introduction to Molecular Docking
inferred← citeshttps://doi.org/10.5772/intechopen.105972openalex-snapshot
Molecular Docking: Metamorphosis in Drug Discovery
inferred← citeshttps://doi.org/10.5935/1984-6835.20120027openalex-snapshot
The Many Contributions to Protein-Ligand Binding: Implications in Drug Design
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.