Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Estimation of Drug-Target Residence Times by τ-Random Acceleration Molecular Dynamics Simulations

Published:2018-05-16 Issue:7 Volume:14 Page:3859-3869
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kokh Daria B.¹^ORCID,Amaral Marta²³^ORCID,Bomke Joerg⁴,Grädler Ulrich²,Musil Djordje²,Buchstaller Hans-Peter⁵,Dreyer Matthias K.⁶,Frech Matthias²,Lowinski Maryse⁷,Vallee Francois⁷,Bianciotto Marc⁷,Rak Alexey⁷,Wade Rebecca C.¹⁸⁹^ORCID

Affiliation:

1. Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Heidelberg 69118, Germany

2. Molecular Interactions and Biophysics, Merck KGaA, Darmstadt 64293, Germany

3. Instituto de Biologia Experimental e Tecnológica, Oeiras 2780-157, Portugal

4. Molecular Pharmacology, Merck KGaA, Darmstadt 64293, Germany

5. Medicinal Chemistry, Merck KGaA, Darmstadt 64293, Germany

6. R&D Integrated Drug Discovery, Sanofi-Aventis Deutschland GmbH, Frankfurt am Main 65926, Germany

7. Integrated Drug Discovery, Sanofi R&D, Vitry-sur-Seine F-94403, France

8. Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Heidelberg 69120, Germany

9. Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg 69120, Germany

Funder

FP7 Joint Technology Initiatives