about
Trypsin specificity as elucidated by LIE calculations, X-ray structures, and association constant measurementsInhibition of Leishmania infantum trypanothione reductase by azole-based compounds: a comparative analysis with its physiological substrate by X-ray crystallographyPonatinib is a pan-BCR-ABL kinase inhibitor: MD simulations and SIE studyDiscovery of plasmepsin inhibitors by fragment-based docking and consensus scoringHigh-performance drug discovery: computational screening by combining docking and molecular dynamics simulationsComputational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanismsMolecular dynamics simulations of the bacterial outer membrane protein FhuA: a comparative study of the ferrichrome-free and bound statesProton binding to proteins: a free-energy component analysis using a dielectric continuum model.Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactionsMolecular dynamics of a protein surface: ion-residues interactionsSimulating the electrostatic guidance of the vectorial translocations in hexameric helicases and translocases.Recognition of 5-hydroxymethylcytosine by the Uhrf1 SRA domain.Structure-activity relationship for extracellular block of K+ channels by tetraalkylammonium ions.Binding affinity prediction with different force fields: examination of the linear interaction energy method.Symmetric allosteric mechanism of hexameric Escherichia coli arginine repressor exploits competition between L-arginine ligands and resident arginine residues.Computational perspectives into plasmepsins structure-function relationship: implications to inhibitors design.HLA-DP2 binding prediction by molecular dynamics simulations.Therapeutic strategies underpinning the development of novel techniques for the treatment of HIV infection.Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactionsFrom laptop to benchtop to bedside: structure-based drug design on protein targets.Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energyThe role of aspartic acid 143 in E. coli tRNA-guanine transglycosylase: insights from mutagenesis studies and computational modeling.Emerging methods for ensemble-based virtual screening.Molecular docking: a powerful approach for structure-based drug discoveryMechanism of inhibition of the human sirtuin enzyme SIRT3 by nicotinamide: computational and experimental studiesRecognition of ribonuclease A by 3'-5'-pyrophosphate-linked dinucleotide inhibitors: a molecular dynamics/continuum electrostatics analysis.Evaluation of Adamantane Derivatives as Inhibitors of Dengue Virus mRNA Cap Methyltransferase by Docking and Molecular Dynamics Simulations.Identification of HIV inhibitors guided by free energy perturbation calculations.An improved relaxed complex scheme for receptor flexibility in computer-aided drug design.Computational methods of studying the binding of toxins from venomous animals to biological ion channels: theory and applications.Molecular dynamics simulations reveal that Tyr-317 phosphorylation reduces Shc binding affinity for phosphotyrosyl residues of epidermal growth factor receptorComputations of standard binding free energies with molecular dynamics simulations.Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.Oxidative inhibition of Hsp90 disrupts the super-chaperone complex and attenuates pancreatic adenocarcinoma in vitro and in vivo.Computational prediction of protein hot spot residues.Reaction of pyranose dehydrogenase from Agaricus meleagris with its carbohydrate substrates.Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase InhibitorsDynamics and modulation studies of human voltage gated Kv1.5 channel.Molecular docking between the RNA polymerase of the Moniliophthora perniciosa mitochondrial plasmid and Rifampicin produces a highly stable complex.Evaluation of protein-ligand affinity prediction using steered molecular dynamics simulations.
P2860
Q24646249-1AB868D7-D71C-428B-B9CC-BCC9FB278946Q27684748-9C12915F-21B2-4D63-B426-0415CD8CB500Q27852657-73305A0F-E784-4C0F-AEF0-223D3C597CCEQ28246329-1FFF0371-53ED-4E8A-A469-D823A178CB0DQ28476233-59827DA0-0C91-4C93-940C-B325B8B01B9FQ28730803-CB15AA70-A54F-40DB-B230-A3032B663255Q30164549-67F8C6BD-661B-4EC3-B11F-E0AFE4816BE3Q30350529-8E155785-4C8F-4088-A153-8C454C6EF664Q30386091-619736B7-C288-4E37-A439-6C77E5CFCB2CQ30476755-67B40152-0E3F-4D5E-81EF-9E91A2FCBF8AQ30487475-48D1D81A-D8A0-4F24-A160-31FD0DC39009Q31022249-6EF81E9E-4DF6-451F-A2A9-684E67856450Q31022357-F7C77C3F-0AF1-4CDC-A675-8A3C7113CF5CQ33202843-3776CA1D-5AD5-4AD7-86C9-1DB3AAE31DF5Q33598558-84360B69-C3E2-4C2C-9525-1C4201481A93Q33961367-25D8586E-8DE5-42EF-8485-1B113E248DD2Q34013153-126C9B35-E848-4DA1-AFFB-4A73A91EB460Q34021729-8C259C9F-2561-4F2B-861D-74FB43AC063AQ34093389-6D28CFAD-4D14-48CC-ACBD-C0707DCF515AQ34153589-F7AA2FC5-BF09-451D-A467-2C0AAE6103E9Q34184435-166030FA-7880-456B-8E83-EE75BE6BB69DQ34351183-88400F07-6D71-4FEA-88F5-E9274D6F43C1Q34908421-617ADC92-F6CE-45D0-8004-842E28DF99B9Q35150471-66EA801F-5B21-4EF2-8DF7-6772750527DBQ35252505-F138A1F3-F255-4021-8F9A-FE8DB3B1F8D1Q35632936-19C636DD-9DDA-4067-8ADE-C55E728780D6Q36092127-98C7C1E1-F245-45BA-8ACA-84D28502E638Q36708826-E81BA856-F65E-483C-B68F-E8B77C90D72EQ36838120-F6F8E054-858E-46F3-87C4-7EBDEF0AC8E9Q37158502-290CB285-9B50-4F34-9735-13473884611CQ37279304-0B522454-8319-49E5-A220-3E1AD851BDAFQ37335295-89ED9E51-680A-40FE-A2C4-0E6CC71856E0Q37363075-0BA0059F-EBB1-4975-B722-6E18D3C526AFQ37542055-921F23BF-DE5A-4146-AB96-6A5E96C0A2B1Q37982406-6D9196EE-6984-4E4F-9002-27D24B9A4658Q38297015-4A6A6212-898D-47CD-AD9F-FD5ED371DF23Q38641282-C8CAD89F-D77B-4ABE-928D-460C413431F6Q38918724-F57FE93C-2206-454E-BE02-74239743696AQ39221339-D5D0E783-F7A0-440D-A9AD-AE32E48F129CQ39257749-C9783C56-8984-45B1-AA4A-E4082D2DD595
P2860
description
2002 nî lūn-bûn
@nan
2002 թուականի Յունիսին հրատարակուած գիտական յօդուած
@hyw
2002 թվականի հունիսին հրատարակված գիտական հոդված
@hy
2002年の論文
@ja
2002年論文
@yue
2002年論文
@zh-hant
2002年論文
@zh-hk
2002年論文
@zh-mo
2002年論文
@zh-tw
2002年论文
@wuu
name
Ligand binding affinities from MD simulations.
@ast
Ligand binding affinities from MD simulations.
@en
type
label
Ligand binding affinities from MD simulations.
@ast
Ligand binding affinities from MD simulations.
@en
prefLabel
Ligand binding affinities from MD simulations.
@ast
Ligand binding affinities from MD simulations.
@en
P356
P1476
Ligand binding affinities from MD simulations
@en
P2093
Johan Aqvist
P304
P356
10.1021/AR010014P
P407
P577
2002-06-01T00:00:00Z