Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding

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10. Editorial Guidelines for Computational Studies of Ligand Binding Using MM/PBSA and MM/GBSA Approximations Wisely
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17. Protein Simulation and Drug Design
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32. Species specificity of the complement inhibitor compstatin investigated by all‐atom molecular dynamics simulations
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37. Molecular Dynamics in Drug Design: New Generations of Compstatin Analogs
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38. Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)
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39. Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model Development
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40. Synthesis and biological evaluation of new aryl-alkyl(alkenyl)-4-benzylpiperidines, novel Sigma Receptor (SR) modulators, as potential anticancer-agents
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41. Toward novel inhibitors against KdsB: a highly specific and selective broad-spectrum bacterial enzyme
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42. Sourcing the affinity of flavonoids for the glycogen phosphorylase inhibitor site via crystallography, kinetics and QM/MM-PBSA binding studies: Comparison of chrysin and flavopiridol
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43. Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex Structures
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44. Structural Basis for NHERF1 PDZ Domain Binding
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45. Probing Interaction Requirements in PTP1B Inhibitors: A Comparative Molecular Dynamics Study
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46. Lipid metabolism potential and mechanism of CPe-III from chickpea (Cicer arietinum L.)
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49. Feature functional theory–binding predictor (FFT–BP) for the blind prediction of binding free energies
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51. Stereoselective Binding of Indomethacin Ethanolamide Derivatives to Cyclooxygenase-1
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