Literature DB >> 25066036

Development of multiscale models for complex chemical systems: from H+H₂ to biomolecules (Nobel Lecture).

Martin Karplus1.   

Abstract

Entities:  

Keywords:  computational chemistry; laws of motion; molecular mechanics; multiscale models; potential surfaces

Mesh：

Substances：

Year:  2014        PMID： 25066036     DOI： 10.1002/anie.201403924

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


× No keyword cloud information.
  15 in total

1.  Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.

Authors:  Jonah Z Vilseck; Jakub Kostal; Julian Tirado-Rives; William L Jorgensen
Journal:  J Comput Chem       Date:  2015-08-27       Impact factor: 3.376

2.  Structural dynamics as a contributor to error-prone replication by an RNA-dependent RNA polymerase.

Authors:  Ibrahim M Moustafa; Victoria K Korboukh; Jamie J Arnold; Eric D Smidansky; Laura L Marcotte; David W Gohara; Xiaorong Yang; María Antonieta Sánchez-Farrán; David Filman; Janna K Maranas; David D Boehr; James M Hogle; Coray M Colina; Craig E Cameron
Journal:  J Biol Chem       Date:  2014-11-06       Impact factor: 5.157

3.  On the ability of molecular dynamics force fields to recapitulate NMR derived protein side chain order parameters.

Authors:  Evan S O'Brien; A Joshua Wand; Kim A Sharp
Journal:  Protein Sci       Date:  2016-04-04       Impact factor: 6.725

4.  Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions.

Authors:  Xiaoliang Pan; Junjie Yang; Richard Van; Evgeny Epifanovsky; Junming Ho; Jing Huang; Jingzhi Pu; Ye Mei; Kwangho Nam; Yihan Shao
Journal:  J Chem Theory Comput       Date:  2021-09-01       Impact factor: 6.578

5.  Scalability Test of Multiscale Fluid-Platelet Model for Three Top Supercomputers.

Authors:  Peng Zhang; Na Zhang; Chao Gao; Li Zhang; Yuxiang Gao; Yuefan Deng; Danny Bluestein
Journal:  Comput Phys Commun       Date:  2016-04-08       Impact factor: 4.390

6.  Structural effects of modified ribonucleotides and magnesium in transfer RNAs.

Authors:  You Xu; Alexander D MacKerell; Lennart Nilsson
Journal:  Bioorg Med Chem       Date:  2016-06-18       Impact factor: 3.641

7.  DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCR.

Authors:  Sirish Kaushik Lakkaraju; Justin A Lemkul; Jing Huang; Alexander D MacKerell
Journal:  J Comput Chem       Date:  2015-11-12       Impact factor: 3.376

8.  A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.

Authors:  Xiaoliang Pan; Kwangho Nam; Evgeny Epifanovsky; Andrew C Simmonett; Edina Rosta; Yihan Shao
Journal:  J Chem Phys       Date:  2021-01-14       Impact factor: 3.488

Review 9.  Frontiers in Multiscale Modeling of Photoreceptor Proteins.

Authors:  Maria-Andrea Mroginski; Suliman Adam; Gil S Amoyal; Avishai Barnoy; Ana-Nicoleta Bondar; Veniamin A Borin; Jonathan R Church; Tatiana Domratcheva; Bernd Ensing; Francesca Fanelli; Nicolas Ferré; Ofer Filiba; Laura Pedraza-González; Ronald González; Cristina E González-Espinoza; Rajiv K Kar; Lukas Kemmler; Seung Soo Kim; Jacob Kongsted; Anna I Krylov; Yigal Lahav; Michalis Lazaratos; Qays NasserEddin; Isabelle Navizet; Alexander Nemukhin; Massimo Olivucci; Jógvan Magnus Haugaard Olsen; Alberto Pérez de Alba Ortíz; Elisa Pieri; Aditya G Rao; Young Min Rhee; Niccolò Ricardi; Saumik Sen; Ilia A Solov'yov; Luca De Vico; Tomasz A Wesolowski; Christian Wiebeler; Xuchun Yang; Igor Schapiro
Journal:  Photochem Photobiol       Date:  2021-02-13       Impact factor: 3.521

10.  The stability and activity of human neuroserpin are modulated by a salt bridge that stabilises the reactive centre loop.

Authors:  Rosina Noto; Loredana Randazzo; Samuele Raccosta; Sonia Caccia; Claudia Moriconi; Elena Miranda; Vincenzo Martorana; Mauro Manno
Journal:  Sci Rep       Date:  2015-09-02       Impact factor: 4.379
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.