Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition.
about
Exploring the role of receptor flexibility in structure-based drug discoveryQuantifying the molecular origins of opposite solvent effects on protein-protein interactionsDistance-Based Configurational Entropy of Proteins from Molecular Dynamics SimulationsMolecular determinants of epidermal growth factor binding: a molecular dynamics studyMicroscopic insight into thermodynamics of conformational changes of SAP-SLAM complex in signal transduction cascade.Computational protein design: the Proteus software and selected applications.Multistate reweighting and configuration mapping together accelerate the efficiency of thermodynamic calculations as a function of molecular geometry by orders of magnitude.Population based reweighting of scaled molecular dynamicsAccelerated adaptive integration method.Relative Binding Enthalpies from Molecular Dynamics Simulations Using a Direct Method.Protein Nano-Object Integrator (ProNOI) for generating atomic style objects for molecular modeling.Stability of Iowa mutant and wild type Aβ-peptide aggregates2P2I HUNTER: a tool for filtering orthosteric protein-protein interaction modulators via a dedicated support vector machine.Coarse-grained versus atomistic simulations: realistic interaction free energies for real proteins.How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.Revealing the Mechanisms of Protein Disorder and N-Glycosylation in CD44-Hyaluronan Binding Using Molecular SimulationA computational docking study on the pH dependence of peptide binding to HLA-B27 sub-types differentially associated with ankylosing spondylitis.Towards a critical evaluation of an empirical and volume-based solvation function for ligand docking.Accurate calculation of the absolute free energy of binding for drug molecules.Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteinsw-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped ConformationsConformational contribution to thermodynamics of binding in protein-peptide complexes through microscopic simulationVariational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package.Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).Effects of hypoxanthine substitution in peptide nucleic acids targeting KRAS2 oncogenic mRNA molecules: theory and experiment.On the binding affinity of macromolecular interactions: daring to ask why proteins interact.Review structure- and dynamics-based computational design of anticancer drugs.Fluorescence detection of KRAS2 mRNA hybridization in lung cancer cells with PNA-peptides containing an internal thiazole orange.Biophysical evaluation of protein structural flexibility for ligand biorecognition in solid solution.Identification of small-molecule binding pockets in the soluble monomeric form of the Aβ42 peptide.Calculating binding free energies of host-guest systems using the AMOEBA polarizable force field.Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking.Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations.Assessing the stability of free-energy perturbation calculations by performing variations in the method.Dynamics and Thermodynamics of Transthyretin Association from Molecular Dynamics Simulations.
P2860
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P2860
Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Statistical mechanics and mole ...... s of biomolecular recognition.
@ast
Statistical mechanics and mole ...... s of biomolecular recognition.
@en
type
label
Statistical mechanics and mole ...... s of biomolecular recognition.
@ast
Statistical mechanics and mole ...... s of biomolecular recognition.
@en
prefLabel
Statistical mechanics and mole ...... s of biomolecular recognition.
@ast
Statistical mechanics and mole ...... s of biomolecular recognition.
@en
P2860
P1476
Statistical mechanics and mole ...... s of biomolecular recognition.
@en
P2093
Jeff Wereszczynski
P2860
P356
10.1017/S0033583511000096
P577
2011-11-15T00:00:00Z