Biomolecular simulations: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions.
about
Computational analysis and prediction of the binding motif and protein interacting partners of the Abl SH3 domain.Bridging scales through multiscale modeling: a case study on protein kinase AMolecular dynamics and protein function.Patient-specific simulation as a basis for clinical decision-makingDevelop and test a solvent accessible surface area-based model in conformational entropy calculationsFascaplysin as a specific inhibitor for CDK4: insights from molecular modellingFeeling the hidden mechanical forces in lipid bilayer is an original senseProteome-wide detection of Abl1 SH3-binding peptides by integrating computational prediction and peptide microarray.Characterization of domain-peptide interaction interface: a generic structure-based model to decipher the binding specificity of SH3 domains.Binding and release of cholesterol in the Osh4 protein of yeastAnalysis and evaluation of channel models: simulations of alamethicin.Optimizing scoring function of protein-nucleic acid interactions with both affinity and specificity.A Bayesian statistical approach of improving knowledge-based scoring functions for protein-ligand interactions.HLA-DRB1*07:01 is associated with a higher risk of asparaginase allergies.Deciphering the impact of somatic mutations in exon 20 and exon 9 of PIK3CA gene in breast tumors among Indian women through molecular dynamics approach.Computational studies of H5N1 influenza virus resistance to oseltamivir.HAAD: A quick algorithm for accurate prediction of hydrogen atoms in protein structures.The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy.Water-membrane partition thermodynamics of an amphiphilic lipopeptide: an enthalpy-driven hydrophobic effect.Real science at the petascale.Construction of a small peptide library related to inhibitor OM99-2 and its structure-activity relationship to beta-secretase.Identification of DNA-binding protein target sequences by physical effective energy functions: free energy analysis of lambda repressor-DNA complexes.Mechanism and energetics of charybdotoxin unbinding from a potassium channel from molecular dynamics simulationsLet's not forget tautomers.A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutions.Collagenolytic activities of the major secreted cathepsin L peptidases involved in the virulence of the helminth pathogen, Fasciola hepatica.A computational analysis of the binding model of MDM2 with inhibitors.Protein dynamics via computational microscope.Atomic forces for geometry-dependent point multipole and gaussian multipole models.A computer simulation of functional group contributions to free energy in water and a DPPC lipid bilayer.Gramicidin A channel as a test ground for molecular dynamics force fieldsThe role of aspartic acid 143 in E. coli tRNA-guanine transglycosylase: insights from mutagenesis studies and computational modeling.Advances and challenges in protein-ligand dockingSpeed of conformational change: comparing explicit and implicit solvent molecular dynamics simulationsAssessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations.Emerging topics in structure-based virtual screening.Perspectives on the simulation of protein-surface interactions using empirical force field methods.Recognition of methylated peptides by Drosophila melanogaster polycomb chromodomainA comprehensive examination of the contributions to the binding entropy of protein-ligand complexes.Carbohydrate force fields
P2860
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P2860
Biomolecular simulations: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions.
description
2001 nî lūn-bûn
@nan
2001 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2001 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2001年の論文
@ja
2001年論文
@yue
2001年論文
@zh-hant
2001年論文
@zh-hk
2001年論文
@zh-mo
2001年論文
@zh-tw
2001年论文
@wuu
name
Biomolecular simulations: rece ...... acid noncovalent interactions.
@ast
Biomolecular simulations: rece ...... acid noncovalent interactions.
@en
Biomolecular simulations: rece ...... acid noncovalent interactions.
@nl
type
label
Biomolecular simulations: rece ...... acid noncovalent interactions.
@ast
Biomolecular simulations: rece ...... acid noncovalent interactions.
@en
Biomolecular simulations: rece ...... acid noncovalent interactions.
@nl
prefLabel
Biomolecular simulations: rece ...... acid noncovalent interactions.
@ast
Biomolecular simulations: rece ...... acid noncovalent interactions.
@en
Biomolecular simulations: rece ...... acid noncovalent interactions.
@nl
P2093
P1476
Biomolecular simulations: rece ...... acid noncovalent interactions.
@en
P2093
P304
P356
10.1146/ANNUREV.BIOPHYS.30.1.211
P577
2001-01-01T00:00:00Z