Packing interface energetics in different crystal forms of the λ Cro dimer

Peptide Crystal Simulations Reveal Hidden Dynamics

(2013) Pawel A. Janowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparison of a simulated λ Cro dimer conformational ensemble to its NMR models

(2012) Logan S. Ahlstrom et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Comparative Molecular Dynamics Simulation Study of Crystal Environment Effect on Protein Structure

(2012) Tohru Terada et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

(2012) Nadine Homeyer et al.   Molecular Informatics

It's all in the crystals…

(2011) Zygmunt S. Derewenda   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Overview of theCCP4 suite and current developments

(2011) Martyn D. Winn et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Molecular Simulation Uncovers the Conformational Space of the λ Cro Dimer in Solution

(2011) Logan S. Ahlstrom et al.   BIOPHYSICAL JOURNAL

Reengineering Cro Protein Functional Specificity with an Evolutionary Code

(2011) Branwen M. Hall et al.   JOURNAL OF MOLECULAR BIOLOGY

Crystal molecular dynamics simulations to speed up MM/PB(GB)SA evaluation of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-N

(2010) Ivan I. Vorontsov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Stabilities of Protein Crystals

(2010) Jeremy D. Schmit et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulations of a Protein Crystal with a High Resolution X-ray Structure: Evaluation of Force Fields and Water Models

(2010) David S. Cerutti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solution and Crystal Molecular Dynamics Simulation Study of m4-Cyanovirin-N Mutants Complexed with Di-Mannose

(2009) Ivan I. Vorontsov et al.   BIOPHYSICAL JOURNAL

Dynamics of the Streptavidin−Biotin Complex in Solution and in Its Crystal Lattice: Distinct Behavior Revealed by Molecular Simulations

(2009) David S. Cerutti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improved prediction of protein side-chain conformations with SCWRL4

(2009) Georgii G. Krivov et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Simulations of a Protein Crystal: Explicit Treatment of Crystallization Conditions Links Theory and Experiment in the Streptavidin−Biotin Complex†

(2008) David S. Cerutti et al.   BIOCHEMISTRY

Molecular Dynamics Simulation of the Neuroglobin Crystal: Comparison with the Simulation in Solution

(2008) Massimiliano Anselmi et al.   BIOPHYSICAL JOURNAL

Recent advances in implicit solvent-based methods for biomolecular simulations

(2008) Jianhan Chen et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Molecular Simulations of Solute Transport in Xylose Isomerase Crystals

(2008) Kourosh Malek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations for Water and Ions in Protein Crystals

(2008) Zhongqiao Hu et al.   LANGMUIR

Transitive homology-guided structural studies lead to discovery of Cro proteins with 40% sequence identity but different folds

(2008) C. G. Roessler et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Conformational gating of dimannose binding to the antiviral protein cyanovirin revealed from the crystal structure at 1.35 Å resolution

(2008) Raimund Fromme et al.   PROTEIN SCIENCE

Two Structures of a λ Cro Variant Highlight Dimer Flexibility but Disfavor Major Dimer Distortions upon Specific Binding of Cognate DNA

(2007) Branwen M. Hall et al.   JOURNAL OF MOLECULAR BIOLOGY