Bayesian inference of conformational state populations from computational models and sparse experimental observables

Profound Methyl Effects in Drug Discovery and a Call for New CH Methylation Reactions

(2013) Heike Schönherr et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Quantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformation

(2013) Charles D. Blundell et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Inference of Structure Ensembles of Flexible Biomolecules from Sparse, Averaged Data

(2013) Simon Olsson et al.   PLoS One

Rational Optimization of Conformational Effects Induced By Hydrocarbon Staples in Peptides and their Binding Interfaces

(2013) Dilraj Lama et al.   Scientific Reports

N-Methylation of Peptides and Proteins: An Important Element for Modulating Biological Functions

(2012) Jayanta Chatterjee et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular dynamics re-refinement of two different small RNA loop structures using the original NMR data suggest a common structure

(2012) Niel M. Henriksen et al.   JOURNAL OF BIOMOLECULAR NMR

On the Use of Experimental Observations to Bias Simulated Ensembles

(2012) Jed W. Pitera et al.   Journal of Chemical Theory and Computation

Diastereomer Configurations from Joint Experimental–Computational Analysis

(2012) Abil E. Aliev et al.   JOURNAL OF ORGANIC CHEMISTRY

Bayesian Estimation of Free Energies From Equilibrium Simulations

(2012) Michael Habeck   PHYSICAL REVIEW LETTERS

De novo structure prediction and experimental characterization of folded peptoid oligomers

(2012) G. L. Butterfoss et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MSMBuilder2: Modeling Conformational Dynamics on the Picosecond to Millisecond Scale

(2011) Kyle A. Beauchamp et al.   Journal of Chemical Theory and Computation

Generative probabilistic models extend the scope of inferential structure determination

(2011) Simon Olsson et al.   JOURNAL OF MAGNETIC RESONANCE

Structures in Solutions from Joint Experimental-Computational Analysis: Applications to Cyclic Molecules and Studies of Noncovalent Interactions

(2011) Abil E. Aliev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides

(2011) Jun-Mian Tian et al.   RSC Advances

Modeling Intrinsically Disordered Proteins with Bayesian Statistics

(2010) Charles K. Fisher et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Solution Structure of (+)-Spongistatin 1 in DMSO

(2010) Onur Atasoylu et al.   ORGANIC LETTERS

Potentials of Mean Force for Protein Structure Prediction Vindicated, Formalized and Generalized

(2010) Thomas Hamelryck et al.   PLoS One

Design of Protein-Protein Interaction Inhibitors Based on Protein Epitope Mimetics

(2009) John A. Robinson   CHEMBIOCHEM

A combined NMR/MD/QM approach for structure and dynamics elucidations in the solution state: pilot studies using tetrapeptides

(2009) Abil E. Aliev et al.   CHEMICAL COMMUNICATIONS

ISD: a software package for Bayesian NMR structure calculation

(2008) W. Rieping et al.   BIOINFORMATICS

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS