Data processing: measuring – calibrating – or testing – Measurement system in a specific environment – Chemical analysis
Patent
1996-11-21
1999-06-22
Feisee, Lila
Data processing: measuring, calibrating, or testing
Measurement system in a specific environment
Chemical analysis
702 19, G06F 1900, G06F 1700
Patent
active
059152303
ABSTRACT:
The invention provides a method for significantly speeding up the molecular dynamics simulation of large heterogeneous molecular assemblies in which there are a very large number of charged groups and in which there are strong and weak bonds. This method makes practicable the simulation of large protein solutions and thus can be used to simulate protein folding and the binding of substrates to protein molecules among other applications.
REFERENCES:
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Ding, Hong-Qiang et al. (1992) J. Chem. Phys. 97(6):4309-4315 (Exhibit C).
Greengard, L. (1988) The Rapid Evaluation of Potential Fields in Particle Systems, Preface (MIT Press, Cambridge) (Exhibit D).
Greengard, L. and Rokhlin, V. (1987) J. Comp. Phys. 73:325-348 (Exhibit E).
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Schmidt, K.E. and Lee, M.A. (1991) J. Stat. Phys. 63(5,6):1223-1235 (Exhibit H).
Shimada, J. et al. (1994) J. Comp Chem. 15(1):28-43 (Exhibit I).
Tuckerman, M. et al. (1992) J. Chem. Phys. 97(3):1990-2001 (Exhibit J).
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White, C.A. and Head-Gordon, M. (1994) J. Chem. Phys. 101(8):6593-6605 (Exhibit L).
Berne Bruce J.
Zhou Ruhong
Basi Nirmal S.
Feisee Lila
The Trustees of Columbia University in the City of New York
White John P.
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