Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding-Reference-Cited by-同舟云学术

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Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

Published:2017-08-14 Issue:9 Volume:13 Page:4025-4033
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Loco Daniele¹^ORCID,Lagardère Louis²,Caprasecca Stefano¹,Lipparini Filippo³^ORCID,Mennucci Benedetta¹^ORCID,Piquemal Jean-Philip⁴⁵⁶^ORCID

Affiliation:

1. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via G. Moruzzi 13, I-56124 Pisa, Italy

2. UPMC Univ. Paris 06, Institut des Sciences du Calcul et des Données, F-75005, Paris, France

3. Institut für Physikalische Chemie, Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany

4. UPMC Univ. Paris 06, UMR7616, Laboratoire de Chimie Théorique, F-75005, Paris, France

5. Institut Universitaire de France, Paris Cedex 05, 75231, France

6. Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States

Funder

Agence Nationale de la Recherche

Direction G?n?rale de l?Armement

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00572

Reference56 articles.

1. Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy

2. Current Status of the AMOEBA Polarizable Force Field

3. Combining the Fluctuating Charge Method, Non-periodic Boundary Conditions and Meta-dynamics: Aqua Ions as Case Studies

4. A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges

5. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation

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