Semianalytical treatment of solvation for molecular mechanics and dynamics
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Predicting the antigenic structure of the pandemic (H1N1) 2009 influenza virus hemagglutininModelling ion binding to AA platform motifs in RNA: a continuum solvent study including conformational adaptationRegulation of bestrophin Cl channels by calcium: role of the C terminusInsights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsComputational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitorsBiomolecular electrostatics and solvation: a computational perspectiveThe dynamic conformational cycle of the group I chaperonin C-termini revealed via molecular dynamics simulationSubstrate prediction of Ixodes ricinus salivary lipocalins differentially expressed during Borrelia afzelii infectionHelix-stabilized cyclic peptides as selective inhibitors of steroid receptor-coactivator interactionsThe influence of a chiral amino acid on the helical handedness of PNA in solution and in crystalshCINAP is an atypical mammalian nuclear adenylate kinase with an ATPase motif: Structural and functional studiesStructural and functional analysis of a novel haloalkane dehalogenase with two halide-binding sitesEffective energy function for proteins in solutionEvaluation of a fast implicit solvent model for molecular dynamics simulationsEffective Born radii in the generalized Born approximation: the importance of being perfectCalculation of the free energy and cooperativity of protein foldingLocal alignment refinement using structural assessmentPrediction of promiscuous p-glycoprotein inhibition using a novel machine learning schemeProtein-protein docking with F(2)Dock 2.0 and GB-rerankIn silico prediction of inhibition of promiscuous breast cancer resistance protein (BCRP/ABCG2)Apaf-1 inhibitors protect from unwanted cell death in in vivo models of kidney ischemia and chemotherapy induced ototoxicityA wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulationsInsights into the Interactions of Fasciola hepatica Cathepsin L3 with a Substrate and Potential Novel Inhibitors through In Silico ApproachesSlow-Onset Inhibition of Mycobacterium tuberculosis InhA: Revealing Molecular Determinants of Residence Time by MD SimulationsConformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation EquilibriaFast evolutionary rates associated with functional loss in class I glucose transporters of Schistosoma mansonipH replica-exchange method based on discrete protonation statesIn silico and in vitro investigations of the mutability of disease-causing missense mutation sites in spermine synthaseA Molecular Dynamics Study on Controlling the Self-Assembly of β-Sheet Peptides with Designer Nanorings.Protein folding in mode space: a collective coordinate approach to structure prediction.Stereoselective deuterium labeling of proR beta-protons in the NMR structure determination of a helix-turn-helix turn peptide mimic.Systematic conformational investigations of peptoids and peptoid-peptide chimeras.Tanford-Kirkwood electrostatics for protein modeling.Exploratory studies of ab initio protein structure prediction: multiple copy simulated annealing, AMBER energy functions, and a generalized born/solvent accessibility solvation model.Evaluating CASP4 predictions with physical energy functions.Bayesian model aggregation for ensemble-based estimates of protein pKa values.A Bayesian statistical approach of improving knowledge-based scoring functions for protein-ligand interactions.Implicit modeling of nonpolar solvation for simulating protein folding and conformational transitions.Protein loop modeling using a new hybrid energy function and its application to modeling in inaccurate structural environments.Protein deimmunization via structure-based design enables efficient epitope deletion at high mutational loads
P2860
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P2860
Semianalytical treatment of solvation for molecular mechanics and dynamics
description
article
@en
im August 1990 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 1990
@uk
name
Semianalytical treatment of solvation for molecular mechanics and dynamics
@en
Semianalytical treatment of solvation for molecular mechanics and dynamics
@nl
type
label
Semianalytical treatment of solvation for molecular mechanics and dynamics
@en
Semianalytical treatment of solvation for molecular mechanics and dynamics
@nl
prefLabel
Semianalytical treatment of solvation for molecular mechanics and dynamics
@en
Semianalytical treatment of solvation for molecular mechanics and dynamics
@nl
P2093
P356
P1476
Semianalytical treatment of solvation for molecular mechanics and dynamics
@en
P2093
Anna Tempczyk
Ronald C. Hawley
Thomas Hendrickson
W. Clark Still
P304
P356
10.1021/JA00172A038
P407
P577
1990-08-01T00:00:00Z