Literature DB >> 10032153

Unified approach for molecular dynamics and density-functional theory.

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Abstract

Year:  1985        PMID： 10032153     DOI： 10.1103/PhysRevLett.55.2471

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN： 0031-9007            Impact factor:   9.161


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  303 in total

1.  Molecular dynamics simulation of proton transport near the surface of a phospholipid membrane.

Authors:  Alexander M Smondyrev; Gregory A Voth
Journal:  Biophys J       Date:  2002-03       Impact factor: 4.033

2.  Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: a QM/MM density functional study.

Authors:  C Rovira; B Schulze; M Eichinger; J D Evanseck; M Parrinello
Journal:  Biophys J       Date:  2001-07       Impact factor: 4.033

3.  Liquid-liquid phase transition in compressed hydrogen from first-principles simulations.

Authors:  Sandro Scandolo
Journal:  Proc Natl Acad Sci U S A       Date:  2003-03-07       Impact factor: 11.205

4.  Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests.

Authors:  George A Kaminski; Harry A Stern; B J Berne; Richard A Friesner; Yixiang X Cao; Robert B Murphy; Ruhong Zhou; Thomas A Halgren
Journal:  J Comput Chem       Date:  2002-12       Impact factor: 3.376

5.  A model approach to modelling.

Authors: 
Journal:  Nat Mater       Date:  2010-09       Impact factor: 43.841

6.  A joint effort with lasting impact.

Authors:  Jürgen Hafner
Journal:  Nat Mater       Date:  2010-09       Impact factor: 43.841

7.  Structure predictions: The genetics of grain boundaries.

Authors:  W Craig Carter
Journal:  Nat Mater       Date:  2010-05       Impact factor: 43.841

8.  Silane plus molecular hydrogen as a possible pathway to metallic hydrogen.

Authors:  Yansun Yao; Dennis D Klug
Journal:  Proc Natl Acad Sci U S A       Date:  2010-11-15       Impact factor: 11.205

9.  Computational and experimental studies on β-sheet breakers targeting Aβ1-40 fibrils.

Authors:  Velia Minicozzi; Roberta Chiaraluce; Valerio Consalvi; Cesare Giordano; Claudia Narcisi; Pasqualina Punzi; Giancarlo C Rossi; Silvia Morante
Journal:  J Biol Chem       Date:  2014-02-28       Impact factor: 5.157

10.  Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

Authors:  Wangshen Xie; Jingzhi Pu; Alexander D Mackerell; Jiali Gao
Journal:  J Chem Theory Comput       Date:  2007       Impact factor: 6.006
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