Algorithm for rapid calculation of Hessian of conformational energy function of proteins by supercomputer

Hiroshi Wako; Nobuhiro G?

doi:10.1002/jcc.540080507

Algorithm for rapid calculation of Hessian of conformational energy function of proteins by supercomputer

Journal of Computational Chemistry ◽

10.1002/jcc.540080507 ◽

1987 ◽

Vol 8 (5) ◽

pp. 625-635 ◽

Cited By ~ 40

Author(s):

Hiroshi Wako ◽

Nobuhiro G?

Keyword(s):

Energy Function ◽

Conformational Energy ◽

Rapid Calculation

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A Method of Rapid Calculation of a Second Derivative Matrix of Conformational Energy for Large Molecules

Journal of the Physical Society of Japan ◽

10.1143/jpsj.52.3685 ◽

1983 ◽

Vol 52 (10) ◽

pp. 3685-3690 ◽

Cited By ~ 69

Author(s):

Toshiyuki Noguti ◽

Nobuhiro Gō

Keyword(s):

Conformational Energy ◽

Second Derivative ◽

Large Molecules ◽

Rapid Calculation ◽

Derivative Matrix

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Rapid calculation of first and second derivatives of conformational energy with respect to dihedral angles for proteins general recurrent equations

Computers & Chemistry ◽

10.1016/0097-8485(84)85015-9 ◽

1984 ◽

Vol 8 (4) ◽

pp. 239-247 ◽

Cited By ~ 87

Author(s):

H. Abe ◽

W. Braun ◽

T. Noguti ◽

N. Gō

Keyword(s):

Conformational Energy ◽

Dihedral Angles ◽

Second Derivatives ◽

Rapid Calculation ◽

Derivatives Of

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A generalized conformational energy function of DNA derived from molecular dynamics simulations

Nucleic Acids Research ◽

10.1093/nar/gkp718 ◽

2009 ◽

Vol 37 (20) ◽

pp. e135-e135 ◽

Cited By ~ 5

Author(s):

S. Yamasaki ◽

T. Terada ◽

K. Shimizu ◽

H. Kono ◽

A. Sarai

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Energy Function ◽

Conformational Energy ◽

Dynamics Simulations

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Parallel algorithm for efficient calculation of second derivatives of conformational energy function in internal coordinates

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(19981130)19:15<1716::aid-jcc4>3.0.co;2-q ◽

1998 ◽

Vol 19 (15) ◽

pp. 1716-1723 ◽

Cited By ~ 3

Author(s):

Shugo Nakamura ◽

Mitsunori Ikeguchi ◽

Kentaro Shimizu

Keyword(s):

Parallel Algorithm ◽

Energy Function ◽

Conformational Energy ◽

Internal Coordinates ◽

Efficient Calculation ◽

Second Derivatives ◽

Derivatives Of

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Predicting contact map using Radial Basis Function Neural Network with Conformational Energy Function

International Journal of Bioinformatics Research and Applications ◽

10.1504/ijbra.2008.018340 ◽

2008 ◽

Vol 4 (2) ◽

pp. 123 ◽

Cited By ~ 5

Author(s):

Peng Chen ◽

De Shuang Huang ◽

Xing Ming Zhao ◽

Xueling Li

Keyword(s):

Neural Network ◽

Radial Basis Function ◽

Basis Function ◽

Energy Function ◽

Conformational Energy ◽

Contact Map ◽

Radial Basis

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New method for parallel computation of Hessian matrix of conformational energy function in internal coordinates

Journal of Computational Chemistry ◽

10.1002/jcc.10039 ◽

2002 ◽

Vol 23 (4) ◽

pp. 463-469

Author(s):

Shugo Nakamura ◽

Daisuke Kyono ◽

Mitsunori Ikeguchi ◽

Kentaro Shimizu

Keyword(s):

Parallel Computation ◽

Energy Function ◽

Hessian Matrix ◽

Conformational Energy ◽

New Method ◽

Internal Coordinates

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MEASURING CONFORMATIONAL ENERGY DIFFERENCES USING PULSED-JET MICROWAVE SPECTROSCOPY

Proceedings of the 72nd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2017.th05 ◽

2017 ◽

Author(s):

Cameron Funderburk ◽

Gordon Brown ◽

Tiffany Taylor ◽

Sydney Gaster

Keyword(s):

Microwave Spectroscopy ◽

Conformational Energy ◽

Pulsed Jet

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IMPACT OF COMPLEX-VALUED ENERGY FUNCTION SINGULARITIES ON THE BEHAVIOUR OF RAYLEIGH-SCHRÖDINGER PERTURBATION SERIES. H2CO MOLECULE VIBRATIONAL ENERGY SPECTRUM.

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.rg07 ◽

2015 ◽

Author(s):

Andrey Duchko ◽

Alexandr Bykov

Keyword(s):

Energy Spectrum ◽

Energy Function ◽

Vibrational Energy ◽

Perturbation Series ◽

Schrödinger Perturbation ◽

Complex Valued

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PURE MW DATA FOR v=0−6 OF PbI GIVE VIBRATIONAL SPACINGS AND A FULL ANALYTIC POTENTIAL ENERGY FUNCTION

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.mf09 ◽

2015 ◽

Author(s):

Ji Yoo ◽

Robert Le Roy ◽

Nick Walker ◽

Corey Evans

Keyword(s):

Potential Energy ◽

Energy Function ◽

Potential Energy Function ◽

Analytic Potential

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Sensitivity analysis of the transient energy function method

10.31274/rtd-180813-9042 ◽

1989 ◽

Author(s):

Chiu Hwang

Keyword(s):

Sensitivity Analysis ◽

Energy Function ◽

Function Method ◽

Transient Energy Function ◽

Transient Energy

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