Literature DB >> 25100216

Birth and future of multiscale modeling for macromolecular systems (Nobel Lecture).

Michael Levitt1.   

Abstract

Keywords:  Nobel lecture; coarse-grained models; hybrid QM/MM models; molecular potential energy; protein dynamics in water

Mesh：

Substances：

Year:  2014        PMID： 25100216     DOI： 10.1002/anie.201403691

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


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  10 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.  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

3.  MDsrv: viewing and sharing molecular dynamics simulations on the web.

Authors:  Johanna K S Tiemann; Ramon Guixà-González; Peter W Hildebrand; Alexander S Rose
Journal:  Nat Methods       Date:  2017-11-30       Impact factor: 28.547

Review 4.  Why Proteins are Big: Length Scale Effects on Equilibria and Kinetics.

Authors:  Kenneth A Rubinson
Journal:  Protein J       Date:  2019-04       Impact factor: 2.371

5.  Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors.

Authors:  Maryam Reisjalali; Rex Manurung; Paola Carbone; Alessandro Troisi
Journal:  Mol Syst Des Eng       Date:  2022-01-07

Review 6.  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

Review 7.  Modeling of Protein Structural Flexibility and Large-Scale Dynamics: Coarse-Grained Simulations and Elastic Network Models.

Authors:  Sebastian Kmiecik; Maksim Kouza; Aleksandra E Badaczewska-Dawid; Andrzej Kloczkowski; Andrzej Kolinski
Journal:  Int J Mol Sci       Date:  2018-11-06       Impact factor: 5.923

8.  Protein Predictive Modeling and Simulation of Mutations of Presenilin-1 Familial Alzheimer's Disease on the Orthosteric Site.

Authors:  Alejandro Soto-Ospina; Pedronel Araque Marín; Gabriel Bedoya; Diego Sepulveda-Falla; Andrés Villegas Lanau
Journal:  Front Mol Biosci       Date:  2021-06-02

9.  Sampling molecular conformations and dynamics in a multiuser virtual reality framework.

Authors:  Michael O'Connor; Helen M Deeks; Edward Dawn; Oussama Metatla; Anne Roudaut; Matthew Sutton; Lisa May Thomas; Becca Rose Glowacki; Rebecca Sage; Philip Tew; Mark Wonnacott; Phil Bates; Adrian J Mulholland; David R Glowacki
Journal:  Sci Adv       Date:  2018-06-29       Impact factor: 14.136

10.  Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics.

Authors:  Giordano Mancini; Sara Del Galdo; Balasubramanian Chandramouli; Marco Pagliai; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2020-08-11       Impact factor: 6.006
  10 in total

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