Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization

Thomas D. Rasmussen; Pengyu Ren; Jay W. Ponder; Frank Jensen

doi:10.1002/qua.21278

Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization

International Journal of Quantum Chemistry ◽

10.1002/qua.21278 ◽

2007 ◽

Vol 107 (6) ◽

pp. 1390-1395 ◽

Cited By ~ 62

Author(s):

Thomas D. Rasmussen ◽

Pengyu Ren ◽

Jay W. Ponder ◽

Frank Jensen

Keyword(s):

Force Field ◽

Multipole Moments ◽

Field Modeling ◽

Conformational Energies

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Force Field Modeling of Amino Acid Conformational Energies

Journal of Chemical Theory and Computation ◽

10.1021/ct700082f ◽

2007 ◽

Vol 3 (5) ◽

pp. 1774-1788 ◽

Cited By ~ 53

Author(s):

Jakub Kaminský ◽

Frank Jensen

Keyword(s):

Amino Acid ◽

Force Field ◽

Field Modeling ◽

Conformational Energies

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Consistent force field modeling of matrix isolated molecules. V. Minimum energy path potential to the conformer conversion of 1,2-difluoroethane: Ar364, ab initio calculation of electric multipole moments and electric polarization contribution to the conversion barrier

Chemical Physics ◽

10.1016/0301-0104(90)80118-h ◽

1990 ◽

Vol 145 (1) ◽

pp. 37-65 ◽

Cited By ~ 5

Author(s):

R. Gunde ◽

T.-K. Ha ◽

H.H. Günthard

Keyword(s):

Force Field ◽

Ab Initio Calculation ◽

Minimum Energy ◽

Electric Polarization ◽

Minimum Energy Path ◽

Multipole Moments ◽

Polarization Contribution ◽

Field Modeling ◽

Electric Multipole Moments ◽

Consistent Force Field

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High-aspect-ratio microstructure filling by centrifugal force field modeling

Microsystem Technologies ◽

10.1007/s00542-004-0397-0 ◽

2004 ◽

Vol 10 (6-7) ◽

pp. 571-577 ◽

Cited By ~ 2

Author(s):

T.-H. Tsai ◽

H. Yang ◽

R. Chein

Keyword(s):

Aspect Ratio ◽

Force Field ◽

Centrifugal Force ◽

High Aspect Ratio ◽

Centrifugal Force Field ◽

Field Modeling ◽

High Aspect Ratio Microstructure

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Evaluating the Effects of Geometry and Charge Flux in Force Field Modeling

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b12198 ◽

2018 ◽

Vol 122 (19) ◽

pp. 4647-4653 ◽

Cited By ~ 2

Author(s):

Elaheh Sedghamiz ◽

Farhad Ghalami

Keyword(s):

Force Field ◽

Field Modeling ◽

Charge Flux

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Force Field Modelling of Conformational Energies

Molecular Simulation ◽

10.1080/0892702042000270188 ◽

2004 ◽

Vol 30 (11-12) ◽

pp. 801-806 ◽

Cited By ~ 5

Author(s):

Thomas D. Rasmussen ◽

Frank Jensen

Keyword(s):

Force Field ◽

Field Modelling ◽

Conformational Energies

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Consistent force field modeling of matrix-isolated molecules. III. Gauche 1,2-difluoroethane: Ar364

Chemical Physics ◽

10.1016/0301-0104(88)85035-3 ◽

1988 ◽

Vol 126 (2-3) ◽

pp. 229-241 ◽

Cited By ~ 5

Author(s):

R. Gunde ◽

H.H. Günthard

Keyword(s):

Force Field ◽

Field Modeling ◽

Consistent Force Field ◽

Isolated Molecules

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ChemInform Abstract: Force-Field Modeling of the Stereoselective Michael Additions of an Optically Active Amine and Its Lithium Amide to Acrylates.

ChemInform ◽

10.1002/chin.198906040 ◽

1989 ◽

Vol 20 (6) ◽

Author(s):

K. RUDOLF ◽

J. M. HAWKINS ◽

R. J. LONCHARICH ◽

K. N. HOUK

Keyword(s):

Force Field ◽

Optically Active ◽

Lithium Amide ◽

Michael Additions ◽

Field Modeling

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Consistent force field modeling of substitutional defects representative for matrix-isolated molecules. II. trans-1,2-difluoroethane: Ar364

Chemical Physics ◽

10.1016/0301-0104(87)85084-x ◽

1987 ◽

Vol 111 (3) ◽

pp. 339-349 ◽

Cited By ~ 12

Author(s):

R. Gunde ◽

H.H. Günthard

Keyword(s):

Force Field ◽

Field Modeling ◽

Substitutional Defects ◽

Consistent Force Field ◽

Isolated Molecules

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Inner radiation field modeling using multipole moments

Radiation Physics and Chemistry ◽

10.1016/j.radphyschem.2006.12.007 ◽

2007 ◽

Vol 76 (6) ◽

pp. 909-916 ◽

Cited By ~ 2

Author(s):

A. Loussaief ◽

K. Mannai ◽

A. Trabelsi ◽

B. Baccari

Keyword(s):

Radiation Field ◽

Multipole Moments ◽

Field Modeling

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Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b11908 ◽

2016 ◽

Vol 120 (13) ◽

pp. 2114-2127 ◽

Cited By ~ 51

Author(s):

Alireza Ostadhossein ◽

Sung-Yup Kim ◽

Ekin D. Cubuk ◽

Yue Qi ◽

Adri C. T. van Duin

Keyword(s):

Force Field ◽

Lithium Ion Batteries ◽

Diffusion Mechanism ◽

Lithium Ion ◽

Reactive Force ◽

Lithium Storage ◽

Field Modeling ◽

Reaxff Reactive Force Field ◽

And Diffusion ◽

Insight Into

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