How and when does an anticancer drug leave its binding site?

Conformation-Selective Analogues of Dasatinib Reveal Insight into Kinase Inhibitor Binding and Selectivity

(2016) Frank E. Kwarcinski et al.   ACS Chemical Biology

Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint

(2016) Omar Valsson et al.   Annual Review of Physical Chemistry

Impact, determination and prediction of drug–receptor residence times for GPCRs

(2016) Christofer S Tautermann   CURRENT OPINION IN PHARMACOLOGY

How wet should be the reaction coordinate for ligand unbinding?

(2016) Pratyush Tiwary et al.   JOURNAL OF CHEMICAL PHYSICS

Adaptive Multilevel Splitting Method for Molecular Dynamics Calculation of Benzamidine-Trypsin Dissociation Time

(2016) Ivan Teo et al.   Journal of Chemical Theory and Computation

How a Kinase Inhibitor Withstands Gatekeeper Residue Mutations

(2016) Jagannath Mondal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1

(2016) Jacob I Stuckey et al.   Nature Chemical Biology

Multiensemble Markov models of molecular thermodynamics and kinetics

(2016) Hao Wu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Spectral gap optimization of order parameters for sampling complex molecular systems

(2016) Pratyush Tiwary et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mapping transiently formed and sparsely populated conformations on a complex energy landscape

(2016) Yong Wang et al.   eLife

The drug–target residence time model: a 10-year retrospective

(2015) Robert A. Copeland   NATURE REVIEWS DRUG DISCOVERY

Role of water and steric constraints in the kinetics of cavity–ligand unbinding

(2015) Pratyush Tiwary et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps

(2015) Pratyush Tiwary et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Targeting Conformational Plasticity of Protein Kinases

(2014) Michael Tong et al.   ACS Chemical Biology

A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA

(2014) Huei-Jiun Li et al.   ACS Chemical Biology

Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase

(2014) Jagannath Mondal et al.   Journal of Chemical Theory and Computation

Assessing the Reliability of the Dynamics Reconstructed from Metadynamics

(2014) Matteo Salvalaglio et al.   Journal of Chemical Theory and Computation

A Time-Independent Free Energy Estimator for Metadynamics

(2014) Pratyush Tiwary et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Evaluating the Strength of Salt Bridges: A Comparison of Current Biomolecular Force Fields

(2014) Karl T. Debiec et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Energetic dissection of Gleevec's selectivity toward human tyrosine kinases

(2014) Roman V Agafonov et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Activation pathway of Src kinase reveals intermediate states as targets for drug design

(2014) Diwakar Shukla et al.   Nature Communications

Molecular determinants of drug–receptor binding kinetics

(2013) Albert C. Pan et al.   DRUG DISCOVERY TODAY

From Metadynamics to Dynamics

(2013) Pratyush Tiwary et al.   PHYSICAL REVIEW LETTERS

Conformational adaptation in drug–target interactions and residence time

(2011) Robert A Copeland   Future Medicinal Chemistry

Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design

(2011) Peter Schmidtke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How Does a Drug Molecule Find Its Target Binding Site?

(2011) Yibing Shan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Free Energy Landscape of Small Molecule Unbinding

(2011) Danzhi Huang et al.   PLoS Computational Biology

Improved side-chain torsion potentials for the Amber ff99SB protein force field

(2010) Kresten Lindorff-Larsen et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Free-energy landscape of the GB1 hairpin in all-atom explicit solvent simulations with different force fields: Similarities and differences

(2010) Robert B. Best et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Protein kinases: evolution of dynamic regulatory proteins

(2010) Susan S. Taylor et al.   TRENDS IN BIOCHEMICAL SCIENCES

Hybrid Compound Design To Overcome the Gatekeeper T338M Mutation in cSrc#

(2009) Matthäus Getlik et al.   JOURNAL OF MEDICINAL CHEMISTRY