Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water models.
about
Native proteins trap high-energy transit conformationsProtein structural ensembles are revealed by redefining X-ray electron density noiseX-ray Scattering Studies of Protein Structural Dynamics.Ensemble MD simulations restrained via crystallographic data: accurate structure leads to accurate dynamicsPacking interface energetics in different crystal forms of the λ Cro dimer.Protein dynamics via computational microscope.Toward a predictive understanding of slow methyl group dynamics in proteinsMolecular dynamics simulation of triclinic lysozyme in a crystal lattice.ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB.Isopeptide bonds mechanically stabilize spy0128 in bacterial pili.Peptide crystal simulations reveal hidden dynamicsBifurcated hydrogen bonding and asymmetric fluctuations in a carbohydrate crystal studied via X-ray crystallography and computational analysis.Derivation of fixed partial charges for amino acids accommodating a specific water model and implicit polarization.Conformational flexibility of DENV NS2B/NS3pro: from the inhibitor effect to the serotype influence.X-ray refinement significantly underestimates the level of microscopic heterogeneity in biomolecular crystals.Dependence of protein crystal stability on residue charge states and ion content of crystal solvent.All-atom crystal simulations of DNA and RNA duplexes.Current and emerging opportunities for molecular simulations in structure-based drug design.A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level.How water mediates the long-range interactions between remote protein molecules.
P2860
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P2860
Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water models.
description
2010 nî lūn-bûn
@nan
2010 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Simulations of a protein cryst ...... force fields and water models.
@ast
Simulations of a protein cryst ...... force fields and water models.
@en
type
label
Simulations of a protein cryst ...... force fields and water models.
@ast
Simulations of a protein cryst ...... force fields and water models.
@en
prefLabel
Simulations of a protein cryst ...... force fields and water models.
@ast
Simulations of a protein cryst ...... force fields and water models.
@en
P2093
P2860
P356
P1476
Simulations of a protein cryst ...... force fields and water models.
@en
P2093
David A Case
David S Cerutti
Peter L Freddolino
Robert E Duke
P2860
P304
12811-12824
P356
10.1021/JP105813J
P407
P577
2010-10-01T00:00:00Z