MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein-Protein Interface
about
Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulationThe MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesRole of Water Molecules in Structure and Energetics of Pseudomonas aeruginosa Lectin I Interacting with DisaccharidesAssessing Energetic Contributions to Binding from a Disordered Region in a Protein−Protein Interaction,Differential effects of genistein on prostate cancer cells depend on mutational status of the androgen receptorEffect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.Probing DNA clamps with single-molecule force spectroscopy.A computational study of a recreated G protein-GEF reaction intermediate competent for nucleotide exchange: fate of the Mg ionAccurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNA.Identification of new peptide ligands for epidermal growth factor receptor using phage display and computationally modeling their mode of binding.Theoretical prediction of the binding free energy for mutants of replication protein A.Fragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol.TAL effectors specificity stems from negative discrimination.Glycopeptide analogues of PSGL-1 inhibit P-selectin in vitro and in vivo.Exit strategies for charged tRNA from GluRSBinding of the bacteriophage P22 N-peptide to the boxB RNA motif studied by molecular dynamics simulations.Opening pathways of the DNA clamps proliferating cell nuclear antigen and Rad9-Rad1-Hus1.Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap.Docking glycosaminoglycans to proteins: analysis of solvent inclusion.Identification of a RON tyrosine kinase receptor binding peptide using phage display technique and computational modeling of its binding mode.Binding selectivity studies of PKBα using molecular dynamics simulation and free energy calculations.Computational Investigation of SENP:SUMO Protein-Protein Interaction for Structure Based Drug Design.Molecular simulation methods in drug discovery: a prospective outlook.Binding of BIS like and other ligands with the GSK-3β kinase: a combined docking and MM-PBSA study.Dynamics of Hydration Water Plays a Key Role in Determining the Binding Thermodynamics of Protein Complexes.Understanding the binding of inhibitors of matrix metalloproteinases by molecular docking, quantum mechanical calculations, molecular dynamics simulations, and a MMGBSA/MMBappl study.Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.Characterizing the Hot Spots Involved in RON-MSPβ Complex Formation Using In Silico Alanine Scanning Mutagenesis and Molecular Dynamics Simulation.Insights into the structure of the LC13 TCR/HLA-B8-EBV peptide complex with molecular dynamics simulations.Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease.Computational Approaches to Matrix Metalloprotease Drug Design.An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings.Small Molecules Targeting the Inactive Form of the Mnk1/2 Kinases.
P2860
Q21092524-5A81C8D7-2613-485C-AEDD-DCC9454B9B05Q27012984-3010E618-B88B-4243-868C-55D3E00A3CC5Q27660727-43D72510-EB2F-464D-80B5-47A23374DDB4Q27664444-E927E4DB-F1DF-4F91-A117-67F7EAA22F18Q28534575-D8378C4B-5ACD-40C2-B663-E6625FC32889Q30362956-EF1E1130-B272-46E3-802B-42874F1ECFB2Q30544116-0A269161-52E9-4098-8F58-295E32659719Q33533342-6CEE1662-E67D-4CC1-85EA-958144C524C6Q34083570-F641B45A-B902-4DD1-99D1-4212CDD0B255Q34089704-E4913ED9-B934-4018-9012-0BF81D439685Q34097061-9DE409B5-96FD-4AD9-B1F3-F62BE49D4C2DQ34595676-D2C8D3D0-DBCB-4B24-935A-ECF050FA228FQ35055082-D305DD0F-D1BF-479B-851D-D6BC6AAFF81BQ35580452-C4131C02-9190-4A57-9730-4F31BCC30062Q35596415-F831B9A1-2DF2-49B0-B385-D041EB9438BDQ37475602-CE73918E-567E-4CDC-82D0-8F94F0F46174Q37528719-A6C5E297-88A2-44C1-80EA-A0BD0B42D81BQ38071408-6B1F1D5A-14C2-4BE6-846E-00E4D0082E6CQ38335016-0E6DCBAF-F855-4C85-801E-AAC64E653DBFQ38617369-EDE9D8B5-2780-4368-90C2-AA25FF7A4D30Q39340926-5749133A-03AA-425F-9054-0640ABFAB03AQ39535553-DC78786E-B52A-4799-84A4-E05EF5C3A8E4Q39676629-A92C360A-9DAD-4D09-953F-683FA4C79E7AQ39751752-437486BB-92A3-424B-9F29-618BD5B87FC1Q41459981-1247C148-1AF7-4E99-9D4A-F34F4729A8DFQ41544769-D08D5D7D-9752-4771-8AFA-C9B4D6C447DFQ41674692-9DB78A83-32FF-4B9B-8AD7-0B137FF015A2Q42276494-3F6DF7C3-8486-430D-88AE-5243D6314328Q43701044-6765AC69-063B-4D91-9BCD-CDA185C545BFQ44238646-FFC94043-3940-419E-9ED5-6C81ACDCE9FDQ51097569-DC39A849-5BF5-4BAE-AFC7-9935327DEA4DQ55385594-EC6C655E-BF44-4CD2-8ED8-3D2E8E76D221Q55711374-C8032586-BC8A-4003-9FF2-83E67569318E
P2860
MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein-Protein Interface
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 22 January 2009
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein-Protein Interface
@en
MM-PBSA Captures Key Role of I ...... t a Protein-Protein Interface.
@nl
type
label
MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein-Protein Interface
@en
MM-PBSA Captures Key Role of I ...... t a Protein-Protein Interface.
@nl
prefLabel
MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein-Protein Interface
@en
MM-PBSA Captures Key Role of I ...... t a Protein-Protein Interface.
@nl
P2860
P356
P1476
MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein-Protein Interface
@en
P2093
Rommie E Amaro
Sergio Wong
P2860
P304
P356
10.1021/CT8003707
P577
2009-01-22T00:00:00Z