Probing antibody internal dynamics with fluorescence anisotropy and molecular dynamics simulations

Conformational flexibility of the ErbB2 ectodomain and trastuzumab antibody complex as revealed by molecular dynamics and principal component analysis

(2012) Juan Felipe Franco-Gonzalez et al.   JOURNAL OF MOLECULAR MODELING

Probing Dynamic Protein Ensembles with Atomic Proximity Measures

(2011) Zoltan Gaspari et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

Construction, MD Simulation, and Hydrodynamic Validation of an All-Atom Model of a Monoclonal IgG Antibody

(2010) J. Paul Brandt et al.   BIOPHYSICAL JOURNAL

Structure and function of immunoglobulins

(2010) Harry W. Schroeder et al.   JOURNAL OF ALLERGY AND CLINICAL IMMUNOLOGY

Perturbed Heme Binding Is Responsible for the Blistering Phenotype Associated with Mutations in theCaenorhabditis elegansDual Oxidase 1 (DUOX1) Peroxidase Domain

(2010) Jennifer L. Meitzler et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

The shear viscosity of rigid water models

(2010) Miguel Angel González et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Simulation ofab InitioProtein Folding for a Millisecond Folder NTL9(1−39)

(2010) Vincent A. Voelz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Everything you wanted to know about Markov State Models but were afraid to ask

(2010) Vijay S. Pande et al.   METHODS

Protein folded states are kinetic hubs

(2010) G. R. Bowman et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Progress and challenges in the automated construction of Markov state models for full protein systems

(2009) Gregory R. Bowman et al.   JOURNAL OF CHEMICAL PHYSICS

Quantifying Correlations Between Allosteric Sites in Thermodynamic Ensembles

(2009) Christopher L. McClendon et al.   Journal of Chemical Theory and Computation

Design of therapeutic proteins with enhanced stability

(2009) N. Chennamsetty et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Transition networks for modeling the kinetics of conformational change in macromolecules

(2008) Frank Noé et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Probability distributions of molecular observables computed from Markov models

(2008) Frank Noé   JOURNAL OF CHEMICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Site-specific conjugation of a cytotoxic drug to an antibody improves the therapeutic index

(2008) Jagath R Junutula et al.   NATURE BIOTECHNOLOGY

Very fast prediction and rationalization of pKa values for protein-ligand complexes

(2008) Delphine C. Bas et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Structural analysis of protein dynamics by MD simulations and NMR spin-relaxation

(2007) Nikola Trbovic et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS