Related references
Note: Only part of the references are listed.IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) - guiding principles
Robert M. Hanson et al.
PURE AND APPLIED CHEMISTRY (2022)
MAJOR CHEMICAL DATABASE INVESTIGATES SUSPICIOUS STRUCTURES
Holly Else
NATURE (2022)
The amounts of thermal vibrations and static disorder in protein X-ray crystallographic B-factors
Hyuntae Na et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2021)
XFEL and NMR Structures of Francisella Lipoprotein Reveal Conformational Space of Drug Target against Tularemia
James Zook et al.
STRUCTURE (2020)
Diffuse X-ray scattering from correlated motions in a protein crystal
Steve P. Meisburger et al.
NATURE COMMUNICATIONS (2020)
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
Octav Caldararu et al.
RSC ADVANCES (2020)
Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations
Michael E. Wall et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Rigid-body motion is the main source of diffuse scattering in protein crystallography
T. de Klijn et al.
IUCRJ (2019)
Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix
Dorothee Liebschner et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2019)
Molecular dynamics simulations of macromolecular crystals
David S. Cerutti et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2019)
MolProbity: More and better reference data for improved all-atom structure validation
Christopher J. Williams et al.
PROTEIN SCIENCE (2018)
On the relationship between cumulative correlation coefficients and the quality of crystallographic data sets
Jimin Wang et al.
PROTEIN SCIENCE (2017)
Slow conformational exchange and overall rocking motion in ubiquitin protein crystals
Vilius Kurauskas et al.
NATURE COMMUNICATIONS (2017)
Molecular dynamics simulation of triclinic lysozyme in a crystal lattice
Pawel A. Janowski et al.
PROTEIN SCIENCE (2016)
Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning
Chad W. Hopkins et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
James A. Maier et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
NMR studies of dynamic biomolecular conformational ensembles
Dennis A. Torchia
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2015)
Observing the overall rocking motion of a protein in a crystal
Peixiang Ma et al.
NATURE COMMUNICATIONS (2015)
Predicting X-ray diffuse scattering from translation-libration-screw structural ensembles
Andrew H. Van Benschoten et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2015)
The R-factor gap in macromolecular crystallography: an untapped potential for insights on accurate structures
James M. Holton et al.
FEBS JOURNAL (2014)
Molecular Dynamics Simulation of Protein Crystal with Polarized Protein-Specific Force Field
Yongxiu Li et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
X-ray refinement significantly underestimates the level of microscopic heterogeneity in biomolecular crystals
Antonija Kuzmanic et al.
NATURE COMMUNICATIONS (2014)
Protein crystallography for aspiring crystallographers or how to avoid pitfalls and traps in macromolecular structure determination
Alexander Wlodawer et al.
FEBS JOURNAL (2013)
Peptide Crystal Simulations Reveal Hidden Dynamics
Pawel A. Janowski et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Refinement of protein structure homology models via long, all-atom molecular dynamics simulations
Alpan Raval et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2012)
Black sheep among the flock of protein structures
Zbigniew Dauter et al.
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY (2010)
XDS
Wolfgang Kabsch
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY (2010)
Features and development of Coot
P. Emsley et al.
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY (2010)
GPU-accelerated molecular modeling coming of age
John E. Stone et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2010)
Simulations of a Protein Crystal with a High Resolution X-ray Structure: Evaluation of Force Fields and Water Models
David S. Cerutti et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Comparison of Solid-State Dipolar Couplings and Solution Relaxation Data Provides Insight into Protein Backbone Dynamics
Veniamin Chevelkov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Simulation of X-ray frames from macromolecular crystals using a ray-tracing approach
Kay Diederichs
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2009)
Simulations of a Protein Crystal: Explicit Treatment of Crystallization Conditions Links Theory and Experiment in the Streptavidin-Biotin Complex
David S. Cerutti et al.
BIOCHEMISTRY (2008)
Protein Side-Chain Dynamics As Observed by Solution- and Solid-State NMR Spectroscopy: A Similarity Revealed
Vipin Agarwal et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Very fast prediction and rationalization of pKa values for protein-ligand complexes
Delphine C. Bas et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2008)
Correlated dynamics determining X-ray diffuse scattering from a crystalline protein revealed by molecular dynamics simulation
L Meinhold et al.
PHYSICAL REVIEW LETTERS (2005)
The limit of accuracy of protein modeling: Influence of crystal packing on protein structure
E Eyal et al.
JOURNAL OF MOLECULAR BIOLOGY (2005)
Fluctuations and correlations in crystalline protein dynamics: A simulation analysis of Staphylococcal nuclease
L Meinhold et al.
BIOPHYSICAL JOURNAL (2005)