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An Analysis of the Interactions between the Sem−5 SH3 Domain and Its Ligands Using Molecular Dynamics, Free Energy Calculations, and Sequence Analysis

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inferred← citeshttps://doi.org/10.1146/annurev.biophys.30.1.211openalex-snapshot

Biomolecular Simulations: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions

inferred← citeshttps://doi.org/10.1186/1471-2105-9-148openalex-snapshot

Testing the Coulomb/Accessible Surface Area solvent model for protein stability, ligand binding, and protein design

inferred← citeshttps://doi.org/10.12681/eadd/42598openalex-snapshot

Σχεδιασμός καινοτόμων αναστολέων της ρενίνης και της HIV-1 πρωτεάσης

inferred← citeshttps://doi.org/10.12720/jomb.2.2.137-141openalex-snapshot

Prediction of the Binding Affinities of PSD95 PDZ Domain in Complex with the CRIPT Peptide

inferred← citeshttps://doi.org/10.13130/scarabelli-guido_phd2010-12-15openalex-snapshot

MOLECULAR DYNAMICS SIMULATIONS OF BIOLOGICAL MACROMOLECULES: APPLICATIONS TO STRUCTURAL VACCINOLOGY AND PEPTIDE DESIGN

inferred← citeshttps://doi.org/10.1371/journal.pcbi.0020001openalex-snapshot

Computational Analysis and Prediction of the Binding Motif and Protein Interacting Partners of the Abl SH3 Domain

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1000138openalex-snapshot

Identification and Rational Redesign of Peptide Ligands to CRIP1, A Novel Biomarker for Cancers

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1004938openalex-snapshot

From Binding-Induced Dynamic Effects in SH3 Structures to Evolutionary Conserved Sectors

inferred← citeshttps://doi.org/10.1371/journal.pone.0141409openalex-snapshot

Probing Difference in Binding Modes of Inhibitors to MDMX by Molecular Dynamics Simulations and Different Free Energy Methods

inferred← citeshttps://doi.org/10.1529/biophysj.105.074344openalex-snapshot

Stereochemistry and Position-Dependent Effects of Carcinogens on TATA/TBP Binding

inferred← citeshttps://doi.org/10.1529/biophysj.108.130542openalex-snapshot

Conformation and Free Energy Analyses of the Complex of Calcium-Bound Calmodulin and the Fas Death Domain

inferred← citeshttps://doi.org/10.2174/0113895575252165231122095555openalex-snapshot

Roles of Accelerated Molecular Dynamics Simulations in Predictions of Binding Kinetic Parameters

inferred← citeshttps://doi.org/10.2174/1573409919666230525154120openalex-snapshot

Molecular Docking and Molecular Dynamics Simulation of New Potential JAK3 Inhibitors

inferred← citeshttps://doi.org/10.3233/isb-00360openalex-snapshot

Docking-MM-GB/SA and ADME Screening of HIV-1 NNRTI Inhibitor: Nevirapine and its Analogues

inferred← citeshttps://doi.org/10.33263/briac96.671684openalex-snapshot

Computational investigation on the molecular interactions between MDM2 and its photoactivatable inhibitor

inferred← citeshttps://doi.org/10.3389/fchem.2018.00380openalex-snapshot

Exploring the Reasons for Decrease in Binding Affinity of HIV-2 Against HIV-1 Protease Complex Using Interaction Entropy Under Polarized Force Field

inferred← citeshttps://doi.org/10.3390/ijms13022176openalex-snapshot

Computational Studies of Difference in Binding Modes of Peptide and Non-Peptide Inhibitors to MDM2/MDMX Based on Molecular Dynamics Simulations

inferred← citeshttps://doi.org/10.4155/fmc-2017-0156openalex-snapshot

A Multistep Docking and Scoring Protocol for Congeneric Series: Implementation on Kinase DFG-Out Type II Inhibitors

inferred← citeshttps://doi.org/10.4172/2167-7662.1000e102openalex-snapshot

Challenges in Binding Free Energy Calculation using MM-PB/GBSA

inferred← citeshttps://doi.org/10.5012/bkcs.2005.26.5.769openalex-snapshot

Prediction of Chiral Discrimination by β-Cyclodextrins Using Grid-based Monte Carlo Docking Simulations

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