Literature DB >> 21866983

Fragmentation methods: a route to accurate calculations on large systems.

Mark S Gordon1, Dmitri G Fedorov, Spencer R Pruitt, Lyudmila V Slipchenko.   

Abstract

Year:  2011        PMID： 21866983     DOI： 10.1021/cr200093j

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  62 in total

Review 1.  Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction.

Authors:  Carlos R Baiz; Bartosz Błasiak; Jens Bredenbeck; Minhaeng Cho; Jun-Ho Choi; Steven A Corcelli; Arend G Dijkstra; Chi-Jui Feng; Sean Garrett-Roe; Nien-Hui Ge; Magnus W D Hanson-Heine; Jonathan D Hirst; Thomas L C Jansen; Kijeong Kwac; Kevin J Kubarych; Casey H Londergan; Hiroaki Maekawa; Mike Reppert; Shinji Saito; Santanu Roy; James L Skinner; Gerhard Stock; John E Straub; Megan C Thielges; Keisuke Tominaga; Andrei Tokmakoff; Hajime Torii; Lu Wang; Lauren J Webb; Martin T Zanni
Journal:  Chem Rev       Date:  2020-06-29       Impact factor: 60.622

2.  Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method.

Authors:  Jiali Gao; Yingjie Wang
Journal:  J Chem Phys       Date:  2012-02-21       Impact factor: 3.488

3.  Efficient treatment of induced dipoles.

Authors:  Andrew C Simmonett; Frank C Pickard; Yihan Shao; Thomas E Cheatham; Bernard R Brooks
Journal:  J Chem Phys       Date:  2015-08-21       Impact factor: 3.488

4.  Antitumor Potential of the Isoflavonoids (+)- and (-)-2,3,9-Trimethoxypterocarpan: Mechanism-of-Action Studies.

Authors:  Kaio Farias; Roner F da Costa; Assuero S Meira; Jairo Diniz-Filho; Eveline M Bezerra; Valder N Freire; Prue Guest; Maryam Nikahd; Xinghua Ma; Michael G Gardiner; Martin G Banwell; Maria da C F de Oliveira; Manoel O de Moraes; Claudia do Ó Pessoa
Journal:  ACS Med Chem Lett       Date:  2020-05-20       Impact factor: 4.345

5.  An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

Authors:  Jing Huang; Ye Mei; Gerhard König; Andrew C Simmonett; Frank C Pickard; Qin Wu; Lee-Ping Wang; Alexander D MacKerell; Bernard R Brooks; Yihan Shao
Journal:  J Chem Theory Comput       Date:  2017-01-24       Impact factor: 6.006

6.  Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

Authors:  Joshua D Hartman; Ryan A Kudla; Graeme M Day; Leonard J Mueller; Gregory J O Beran
Journal:  Phys Chem Chem Phys       Date:  2016-07-19       Impact factor: 3.676

7.  Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.

Authors:  Peng Zhang; Donald G Truhlar; Jiali Gao
Journal:  Phys Chem Chem Phys       Date:  2012-05-02       Impact factor: 3.676

Review 8.  Predicting drug metabolism: experiment and/or computation?

Authors:  Johannes Kirchmair; Andreas H Göller; Dieter Lang; Jens Kunze; Bernard Testa; Ian D Wilson; Robert C Glen; Gisbert Schneider
Journal:  Nat Rev Drug Discov       Date:  2015-04-24       Impact factor: 84.694

9.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

10.  Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments.

Authors:  Yingjie Wang; Carlos P Sosa; Alessandro Cembran; Donald G Truhlar; Jiali Gao
Journal:  J Phys Chem B       Date:  2012-03-19       Impact factor: 2.991
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