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A systematic framework for molecular dynamics simulations of protein post-translational modificationsVienna-PTM web server: a toolkit for MD simulations of protein post-translational modificationsComputational Studies of Venom Peptides Targeting Potassium ChannelsDesign and application of implicit solvent models in biomolecular simulationsExploring the role of receptor flexibility in structure-based drug discoveryFrom crystal structure to in silico epitope discovery in the Burkholderia pseudomallei flagellar hook-associated protein FlgKDual-resolution molecular dynamics simulation of antimicrobials in biomembranesAbsolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence PropertiesMajor Challenges for the Modern Chemistry in Particular and Science in GeneralConformational and functional analysis of molecular dynamics trajectories by self-organising maps.Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble.Splitting statistical potentials into meaningful scoring functions: testing the prediction of near-native structures from decoy conformations.Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus.Microscopic analysis of protein oxidative damage: effect of carbonylation on structure, dynamics, and aggregability of villin headpieceWater-membrane partition thermodynamics of an amphiphilic lipopeptide: an enthalpy-driven hydrophobic effect.Dissociation of minor groove binders from DNA: insights from metadynamics simulations.Multiple pathways guide oxygen diffusion into flavoenzyme active sites.Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: molecular dynamics studies of HlyB.Event detection and sub-state discovery from biomolecular simulations using higher-order statistics: application to enzyme adenylate kinase.Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and ProteinsAre current atomistic force fields accurate enough to study proteins in crowded environments?Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle.Deriving Structural Information from Experimentally Measured Data on Biomolecules.Reversible folding simulation by hybrid Hamiltonian replica exchange.Secondary structure propensities in peptide folding simulations: a systematic comparison of molecular mechanics interaction schemes.Gromita: a fully integrated graphical user interface to gromacs 4Protein docking by Rotation-Based Uniform Sampling (RotBUS) with fast computing of intermolecular contact distance and residue desolvation.The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces.Methods for Monte Carlo simulations of biomacromoleculesLarge conformational changes in proteins: signaling and other functions.Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.A fast and precise approach for computational saturation mutagenesis and its experimental validation by using an artificial (βα)8-barrel protein.X-ray scattering combined with coordinate-based analyses for applications in natural and artificial photosynthesis.Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data.Conformational dynamics of CYP3A4 demonstrate the important role of Arg212 coupled with the opening of ingress, egress and solvent channels to dehydrogenation of 4-hydroxy-tamoxifen.Ionic solvation studied by image-charge reaction field method.Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.Emerging methods for ensemble-based virtual screening.A combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.Elucidating the ensemble of functionally-relevant transitions in protein systems with a robotics-inspired method.
P2860
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P2860
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
2006年论文
@zh
2006年论文
@zh-cn
name
Biomolecular modeling: Goals, problems, perspectives.
@ast
Biomolecular modeling: Goals, problems, perspectives.
@en
type
label
Biomolecular modeling: Goals, problems, perspectives.
@ast
Biomolecular modeling: Goals, problems, perspectives.
@en
prefLabel
Biomolecular modeling: Goals, problems, perspectives.
@ast
Biomolecular modeling: Goals, problems, perspectives.
@en
P2093
P50
P356
P1476
Biomolecular modeling: Goals, problems, perspectives.
@en
P2093
Alice Glättli
Daniel Trzesniak
Dirk Bakowies
Indira Chandrasekhar
Markus Christen
Merijn Schenk
Mika A Kastenholz
Nico F A van der Vegt
Riccardo Baron
P304
P356
10.1002/ANIE.200502655
P407
P577
2006-06-01T00:00:00Z