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WIREs Comput Mol Sci
Impact Factor: 8.127

Molecular Dynamics and Monte-Carlo Methods

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Classical molecular dynamics on graphics processing unit architectures

Overview
Ádám Jász, Ádám Rák, István Ladjánszki, György Cserey
Published Online: Sep 05 2019
DOI:10.1002/wcms.1444

Abstract Full article on Wiley Online Library:   HTML | PDF
Surface hopping methods for nonadiabatic dynamics in extended systems

Advanced Review
Jiabo Xu, Xin Bai, Jing Qiu, Linjun Wang
Published Online: Jul 29 2019
DOI:10.1002/wcms.1435

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

Advanced Review
Hiromi Nakai, Yoshifumi Nishimura, Aditya W. Sakti
Published Online: May 31 2019
DOI:10.1002/wcms.1419

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Advanced Review
Jin Zhao, Xiang Jiang, Yanan Wang, Hongli Guo, Lili Zhang, Chuanyu Zhao, Weibin Chu, Qijing Zheng
Published Online: Mar 14 2019
DOI:10.1002/wcms.1411

Abstract Full article on Wiley Online Library:   HTML | PDF
Rationalization of stereoselectivity in enzyme reactions

Advanced Review
Shuguang Yuan, Yi Li, Lu Pan, H. C. Stephen Chan
Published Online: Dec 05 2018
DOI:10.1002/wcms.1403

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular dynamics simulations of macromolecular crystals

Advanced Review
David A. Case, David S. Cerutti
Published Online: Nov 16 2018
DOI:10.1002/wcms.1402

Abstract Full article on Wiley Online Library:   HTML | PDF
Computer‐aided drug design in new druggable targets for the next generation of immune‐oncology therapies

Overview
Rita C. Guedes, Helena F. Florindo, Ronit Satchi‐Fainaro, Anna Scomparin, Rita C. Acúrcio
Published Online: Oct 29 2018
DOI:10.1002/wcms.1397

Abstract Full article on Wiley Online Library:   HTML | PDF
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

Overview
Marc W. van der Kamp, Mark S. P. Sansom, Edina Rosta, Adrian J. Mulholland, Julien Michel, Charles A. Laughton, Antonija Kuzmanic, Syma Khalid, Richard H. Henchman, Sarah A. Harris, Jonathan W. Essex, Marc A. Dämgen, Philip C. Biggin, David J. Huggins
Published Online: Sep 27 2018
DOI:10.1002/wcms.1393

Abstract Full article on Wiley Online Library:   HTML | PDF
Perspective on computational simulations of glycosaminoglycans

Overview
Balaji Nagarajan, Nehru Viji Sankaranarayanan, Umesh R. Desai
Published Online: Sep 10 2018
DOI:10.1002/wcms.1388

Abstract Full article on Wiley Online Library:   HTML | PDF
Reactive molecular dynamics: From small molecules to proteins

Advanced Review
Markus Meuwly
Published Online: Aug 24 2018
DOI:10.1002/wcms.1386

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular simulations in drug delivery: Opportunities and challenges

Advanced Review
Ratna S. Katiyar, Prateek K. Jha
Published Online: Feb 01 2018
DOI:10.1002/wcms.1358

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Advanced Review
Akarsh Verma, Avinash Parashar, M. Packirisamy
Published Online: Nov 13 2017
DOI:10.1002/wcms.1346

Abstract Full article on Wiley Online Library:   HTML | PDF
Water models for biomolecular simulations

Advanced Review
Saeed Izadi, Alexey V. Onufriev
Published Online: Nov 13 2017
DOI:10.1002/wcms.1347

Abstract Full article on Wiley Online Library:   HTML | PDF
Protein design: from computer models to artificial intelligence

Advanced Review
Antonella Paladino, Filippo Marchetti, Silvia Rinaldi, Giorgio Colombo
Published Online: May 24 2017
DOI:10.1002/wcms.1318

Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational protein structure refinement: almost there, yet still so far to go

Advanced Review
Michael Feig
Published Online: Mar 28 2017
DOI:10.1002/wcms.1307

Abstract Full article on Wiley Online Library:   HTML | PDF
Organic–inorganic interface simulation for new material discoveries

Overview
Sathish Kumar Ramakrishnan, Jie Zhu, Csilla Gergely
Published Online: Sep 01 2016
DOI:10.1002/wcms.1277

Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum mechanics/molecular mechanics methods

Advanced Review
Min Zheng, Mark P. Waller
Published Online: Apr 28 2016
DOI:10.1002/wcms.1255

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?

Advanced Review
Christin Rakers, Marcel Bermudez, Bettina G. Keller, Jérémie Mortier, Gerhard Wolber
Published Online: Jul 27 2015
DOI:10.1002/wcms.1222

Abstract Full article on Wiley Online Library:   HTML | PDF
GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations

Software Focus
Jaewoon Jung, Takaharu Mori, Chigusa Kobayashi, Yasuhiro Matsunaga, Takao Yoda, Michael Feig, Yuji Sugita
Published Online: May 07 2015
DOI:10.1002/wcms.1220

Abstract Full article on Wiley Online Library:   HTML | PDF
Polarizable force fields for molecular dynamics simulations of biomolecules

Overview
Christopher M. Baker
Published Online: Jan 26 2015
DOI:10.1002/wcms.1215

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiresolution calculation of ionic liquids

Overview
Barbara Kirchner, Oldamur Hollóczki, José Nuno Canongia Lopes, Agílio A. H. Pádua
Published Online: Dec 05 2014
DOI:10.1002/wcms.1212

Abstract Full article on Wiley Online Library:   HTML | PDF
Direct methods for computing single‐molecule entropies from molecular simulations

Advanced Review
Dimas Suárez, Natalia Díaz
Published Online: Jul 25 2014
DOI:10.1002/wcms.1195

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular dynamics out of equilibrium: mechanics and measurables

Advanced Review
Alexander V. Popov, Rigoberto Hernandez
Published Online: Jul 15 2014
DOI:10.1002/wcms.1190

Abstract Full article on Wiley Online Library:   HTML | PDF
Computing protein dynamics from protein structure with elastic network models

Advanced Review
Ugo Bastolla
Published Online: Apr 18 2014
DOI:10.1002/wcms.1186

Abstract Full article on Wiley Online Library:   HTML | PDF
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