An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

Cocrystal formation prediction by ab initio molecular dynamics and validation based on the experimental results of 145 coformers for six drugs.

Lecture Notes in Computer Science - Applied Parallel Computing Computations in Physics, Chemistry and Engineering Science ◽

Parallelization of ab initio molecular dynamics method

10.1007/3-540-60902-4_57 ◽

1996 ◽

pp. 540-549

Author(s):

T. Yamasaki

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ground-state geometries and stability of Na $\mathsf{_n}$ Mg $\mathsf{(n=1\mbox{--}12)}$ clusters using ab initio molecular dynamics method

The European Physical Journal D ◽

10.1007/s100530050334 ◽

1999 ◽

Vol 6 (4) ◽

pp. 495-500 ◽

Cited By ~ 13

Author(s):

Ajeeta Dhavale ◽

D.G. Kanhere ◽

C. Majumder ◽

G.P. Das

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ground State ◽

A multicanonical ab initio molecular dynamics method: Application to conformation sampling of alanine tripeptide

Chemical Physics Letters ◽

10.1016/j.cplett.2006.10.080 ◽

2006 ◽

Vol 432 (1-3) ◽

pp. 306-312 ◽

Cited By ~ 7

Author(s):

Ryota Jono ◽

Kentaro Shimizu ◽

Tohru Terada

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer

IBM Journal of Research and Development ◽

10.1147/rd.521.0159 ◽

2008 ◽

Vol 52 (1.2) ◽

pp. 159-175 ◽

Cited By ~ 30

Author(s):

E. Bohm ◽

A. Bhatele ◽

L. V. Kale ◽

M. E. Tuckerman ◽

S. Kumar ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Fine Grained ◽

Blue Gene ◽

Using the Ab Initio Molecular Dynamics Method for Simulating the Peculiarities in the Temperature Dependence of Liquid Bismuth Properties

Doklady Physics ◽

10.1134/s1028335818030047 ◽

2018 ◽

Vol 63 (3) ◽

pp. 108-112

Author(s):

A. A. Yuryev ◽

B. R. Gelchinski ◽

N. A. Vatolin

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Temperature Dependence ◽

Liquid Bismuth ◽

Simulation of properties of liquid alkali metals at high temperatures and pressures by ab initio molecular dynamics method

Doklady Physics ◽

10.1134/s1028335815030039 ◽

2015 ◽

Vol 60 (3) ◽

pp. 105-108 ◽

Cited By ~ 5

Author(s):

A. A. Yuryev ◽

B. R. Gelchinski

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

High Temperatures ◽

Alkali Metals ◽

Liquid Alkali Metals ◽

2P398 A multicanonical ab initio molecular dynamics method : application to conformation sampling of alanine tripeptide(45. Electronic structure,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

Seibutsu Butsuri ◽

10.2142/biophys.46.s395_2 ◽

2006 ◽

Vol 46 (supplement2) ◽

pp. S395

Author(s):

Ryota Jono ◽

Tohru Terada ◽

Kentaro Shimizu

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Ab Initio ◽

Poster Session ◽

Meeting Program ◽

An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method

The European Physical Journal Special Topics ◽

10.1140/epjst/e2011-01417-0 ◽

2011 ◽

Vol 196 (1) ◽

pp. 45-52 ◽

Cited By ~ 2

Author(s):

M. Çolakogullari ◽

S. Dalgıç ◽

L. E. González ◽

D. J. González

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Local Structure ◽

Dynamic Properties ◽

Liquid Silicon ◽

Undercooled Liquid ◽

Orbital Free ◽

Simulation of Dynamic Behaviors of Microclusters by Means of an Ab-initio Molecular Dynamics Method.

Materia Japan ◽

10.2320/materia.35.906 ◽

1996 ◽

Vol 35 (8) ◽

pp. 906-911

Author(s):

Kaoru Ohno

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Dynamic Behaviors ◽

Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.4956459 ◽

2016 ◽

Vol 145 (2) ◽

pp. 024507 ◽

Cited By ~ 8

Author(s):

M. Campetella ◽

D. Bovi ◽

R. Caminiti ◽

L. Guidoni ◽

L. Bencivenni ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Experimental Results ◽

Vibrational Study