相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations
Utsab R. Shrestha et al.
COMMUNICATIONS BIOLOGY (2021)
Hydration shell differentiates folded and disordered states of a Trp-cage miniprotein, allowing characterization of structural heterogeneity by wide-line NMR measurements
Nora Taricska et al.
SCIENTIFIC REPORTS (2019)
Evolution of All-Atom Protein Force Fields to Improve Local and Global Properties
Gul H. Zerze et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation
Utsab R. Shrestha et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2019)
On the Calculation of SAXS Profiles of Folded and Intrinsically Disordered Proteins from Computer Simulations
Joao Henriques et al.
JOURNAL OF MOLECULAR BIOLOGY (2018)
Spatially Heterogeneous Surface Water Diffusivity around Structured Protein Surfaces at Equilibrium
Ryan Barnes et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Atomistic details of protein dynamics and the role of hydration water
Sheila Khodadadi et al.
BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS (2017)
SAXS/SANS on Supercharged Proteins Reveals Residue-Specific Modifications of the Hydration Shell
Henry S. Kim et al.
BIOPHYSICAL JOURNAL (2016)
Water Determines the Structure and Dynamics of Proteins
Marie-Claire Bellissent-Funel et al.
CHEMICAL REVIEWS (2016)
Characterization of the Local Structure in Liquid Water by Various Order Parameters
Elise Duboue-Dijon et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Translational diffusion of hydration water correlates with functional motions in folded and intrinsically disordered proteins
Giorgio Schiro et al.
NATURE COMMUNICATIONS (2015)
Classification of Intrinsically Disordered Regions and Proteins
Robin van der Lee et al.
CHEMICAL REVIEWS (2014)
Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association
Robert B. Best et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Water Dynamics in Protein Hydration Shells: The Molecular Origins of the Dynamical Perturbation
Aoife C. Fogarty et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
On the Coupling between the Collective Dynamics of Proteins and Their Hydration Water
Valeria Conti Nibali et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Biomolecular hydration dynamics: a jump model perspective
Aoife C. Fogarty et al.
CHEMICAL SOCIETY REVIEWS (2013)
More Is Different: Experimental Results on the Effect of Biomolecules on the Dynamics of Hydration Water
Lucia Comez et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Spatial Dependence of Protein-Water Collective Hydrogen-Bond Dynamics
Matthias Heyden et al.
PHYSICAL REVIEW LETTERS (2013)
Dynamical Coupling of Intrinsically Disordered Proteins and Their Hydration Water: Comparison with Folded Soluble and Membrane Proteins
F. -X. Gallat et al.
BIOPHYSICAL JOURNAL (2012)
Sassena - X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
Benjamin Lindner et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Magnitude and Molecular Origin of Water Slowdown Next to a Protein
Fabio Sterpone et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Simulation Analysis of the Temperature Dependence of Lignin Structure and Dynamics
Loukas Petridis et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Dynamics of Biological Macromolecules: Not a Simple Slaving by Hydration Water
S. Khodadadi et al.
BIOPHYSICAL JOURNAL (2010)
Protein Simulations with an Optimized Water Model: Cooperative Helix Formation and Temperature-Induced Unfolded State Collapse
Robert B. Best et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Fpocket: An open source platform for ligand pocket detection
Vincent Le Guilloux et al.
BMC BIOINFORMATICS (2009)
The terahertz dance of water with the proteins: the effect of protein flexibility on the dynamical hydration shell of ubiquitin
Benjamin Born et al.
FARADAY DISCUSSIONS (2009)
Dynamics at the protein-water interface from 17O spin relaxation in deeply supercooled solutions
Carlos Mattea et al.
BIOPHYSICAL JOURNAL (2008)
Water as an active constituent in cell biology
Philip Ball
CHEMICAL REVIEWS (2008)
Water hydrogen bond analysis on hydrophilic and hydrophobic biomolecule sites
Daniela Russo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
An extended dynamical hydration shell around proteins
Simon Ebbinghaus et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Coupling of protein and hydration-water dynamics in biological membranes
K. Wood et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
How protein surfaces induce anomalous dynamics of hydration water
Francesco Pizzitutti et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Hydration dynamics and time scales of coupled water-protein fluctuations
Tanping Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
GROMACS: Fast, flexible, and free
D Van der Spoel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Deblurred observation of the molecular structure of an oil-water interface
HS Ashbaugh et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Water dynamics in the hydration layer around proteins and micelles
B Bagchi
CHEMICAL REVIEWS (2005)
Dynamics of water in biological recognition
SK Pal et al.
CHEMICAL REVIEWS (2004)
Protein hydration dynamics in solution: a critical survey
B Halle
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES (2004)
Single-particle and collective dynamics of protein hydration water: A molecular dynamics study
M Tarek et al.
PHYSICAL REVIEW LETTERS (2002)
Molecular dynamics of water at the protein-solvent interface
AR Bizzarri et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Water rotational relaxation and diffusion in hydrated lysozyme
M Marchi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Natively unfolded proteins: A point where biology waits for physics
VN Uversky
PROTEIN SCIENCE (2002)
Biological water at the protein surface: Dynamical solvation probed directly with femtosecond resolution
SK Pal et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
The dynamics of protein hydration water: A quantitative comparison of molecular dynamics simulations and neutron-scattering experiments
M Tarek et al.
BIOPHYSICAL JOURNAL (2000)
Residence times of water molecules in the hydration sites of myoglobin
VA Makarov et al.
BIOPHYSICAL JOURNAL (2000)