Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.

Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.

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http://www.wikidata.org/entity/Q43013072
Blinded predictions of distribution coefficients in the SAMPL5 challengeFree Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1.Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effectsSelective binding modes and allosteric inhibitory effects of lupane triterpenes on protein tyrosine phosphatase 1B.Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations.Predicting Binding Free Energies: Frontiers and Benchmarks.All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water.Blinded predictions of host-guest standard free energies of binding in the SAMPL5 challenge.Effect of Oxidative Damage on the Stability and Dimerization of Superoxide Dismutase 1.Current and emerging opportunities for molecular simulations in structure-based drug design.Free energy calculations on the stability of the 14-3-3ζ protein.Box size effects are negligible for solvation free energies of neutral solutes.Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking.Transition state-based ST6Gal I inhibitors: Mimicking the phosphodiester linkage with a triazole or carbamate through an enthalpy-entropy compensation.
P2860

Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.

Item
http://www.wikidata.org/entity/Q43013072
description
2013 nî lūn-bûn
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2013年学术文章
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name
Net charge changes in the calc ...... molecular dynamics simulation.
@en
Net charge changes in the calc ...... molecular dynamics simulation.
@nl
type
label
Net charge changes in the calc ...... molecular dynamics simulation.
@en
Net charge changes in the calc ...... molecular dynamics simulation.
@nl
prefLabel
Net charge changes in the calc ...... molecular dynamics simulation.
@en
Net charge changes in the calc ...... molecular dynamics simulation.
@nl
P1433
P1476
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P921
P932
P356
P1433
P1476
Net charge changes in the calc ...... molecular dynamics simulation.
@en
P2860
P304
P31
P356
P433
P478
P50
P577
P5875
P698
P921
P932