Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease.
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Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulationsThe MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesPrediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital methodToward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effectsAn efficient computational method for calculating ligand binding affinitiesThe Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor LigandsFactors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations.Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactionsComputational protein engineering: bridging the gap between rational design and laboratory evolution.Molecular dynamics of a protein surface: ion-residues interactionsConverting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthaseA computational analysis of ATP binding of SV40 large tumor antigen helicase motor.Toward accurate screening in computer-aided enzyme design.DNA duplex stability: the role of preorganized electrostatics.On the calculation of absolute macromolecular binding free energiesOn catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.Calculations of free-energy contributions to protein-RNA complex stabilization.The role of aspartic acid 143 in E. coli tRNA-guanine transglycosylase: insights from mutagenesis studies and computational modeling.A comprehensive examination of the contributions to the binding entropy of protein-ligand complexes.Prechemistry versus preorganization in DNA replication fidelity.Solvent interaction energy calculations on molecular dynamics trajectories: increasing the efficiency using systematic frame selection.Validating the vitality strategy for fighting drug resistance.First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolateTowards quantitative computer-aided studies of enzymatic enantioselectivity: the case of Candida antarctica lipase A.Calculation of protein-ligand binding free energy by using a polarizable potential.Identification of HIV inhibitors guided by free energy perturbation calculations.Computations of standard binding free energies with molecular dynamics simulations.Automated site preparation in physics-based rescoring of receptor ligand complexesImplicit solvent methods for free energy estimation.The energetics of the primary proton transfer in bacteriorhodopsin revisited: it is a sequential light-induced charge separation after allThe linear interaction energy method for the prediction of protein stability changes upon mutationOptimization of electrostatic interactions in protein-protein complexes.Quantitative three dimensional structure linear interaction energy model of 5'-O-[N-(salicyl)sulfamoyl]adenosine and the aryl acid adenylating enzyme MbtA.The control of the discrimination between dNTP and rNTP in DNA and RNA polymerase.On the electrostatic component of protein-protein binding free energy.CXC and CC chemokines form mixed heterodimers: association free energies from molecular dynamics simulations and experimental correlationsA binding free energy decomposition approach for accurate calculations of the fidelity of DNA polymerases.Probing the effect of point mutations at protein-protein interfaces with free energy calculationsCalculation of absolute protein-ligand binding affinity using path and endpoint approaches.The measured and calculated affinity of methyl- and methoxy-substituted benzoquinones for the Q(A) site of bacterial reaction centers.
P2860
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P2860
Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease.
description
2000 nî lūn-bûn
@nan
2000年の論文
@ja
2000年論文
@yue
2000年論文
@zh-hant
2000年論文
@zh-hk
2000年論文
@zh-mo
2000年論文
@zh-tw
2000年论文
@wuu
2000年论文
@zh
2000年论文
@zh-cn
name
Examining methods for calculat ...... ds binding to an HIV protease.
@en
type
label
Examining methods for calculat ...... ds binding to an HIV protease.
@en
prefLabel
Examining methods for calculat ...... ds binding to an HIV protease.
@en
P2093
P1433
P1476
Examining methods for calculat ...... ds binding to an HIV protease.
@en
P2093
P304
P356
10.1002/(SICI)1097-0134(20000601)39:4<393::AID-PROT120>3.3.CO;2-8
P407
P577
2000-06-01T00:00:00Z