Multiscale Optimization of a Truncated Newton Minimization Algorithm and Application to Proteins and Protein−Ligand Complexes

Kai Zhu; Michael R. Shirts; Richard A. Friesner; Matthew P. Jacobson

doi:10.1021/ct600129f

Multiscale Optimization of a Truncated Newton Minimization Algorithm and Application to Proteins and Protein−Ligand Complexes

Journal of Chemical Theory and Computation ◽

10.1021/ct600129f ◽

2007 ◽

Vol 3 (2) ◽

pp. 640-648 ◽

Cited By ~ 22

Author(s):

Kai Zhu ◽

Michael R. Shirts ◽

Richard A. Friesner ◽

Matthew P. Jacobson

Keyword(s):

Minimization Algorithm ◽

Multiscale Optimization ◽

Truncated Newton ◽

Newton Minimization

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Visualization of Chemical Databases Using the Singular Value Decomposition and Truncated-Newton Minimization

Nonconvex Optimization and Its Applications - Optimization in Computational Chemistry and Molecular Biology ◽

10.1007/978-1-4757-3218-4_16 ◽

2000 ◽

pp. 267-286 ◽

Cited By ~ 3

Author(s):

Dexuan Xie ◽

Tamar Schlick

Keyword(s):

Singular Value Decomposition ◽

Singular Value ◽

Chemical Databases ◽

Truncated Newton ◽

Value Decomposition ◽

Newton Minimization

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TNPACK—a truncated Newton minimization package for large-scale problems

ACM Transactions on Mathematical Software ◽

10.1145/128745.150975 ◽

1992 ◽

Vol 18 (1) ◽

pp. 71-111 ◽

Cited By ~ 35

Author(s):

Tamar Schlick ◽

Aaron Fogelson

Keyword(s):

Large Scale ◽

Large Scale Problems ◽

Truncated Newton ◽

Newton Minimization

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Remark on Algorithm 702—the updated truncated Newton minimization package

ACM Transactions on Mathematical Software ◽

10.1145/305658.305698 ◽

1999 ◽

Vol 25 (1) ◽

pp. 108-122 ◽

Cited By ~ 18

Author(s):

Dexuan Xie ◽

Tamar Schlick

Keyword(s):

Truncated Newton ◽

Newton Minimization

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Algorithm 702: TNPACK–a truncated Newton minimization package for large-scale problems

ACM Transactions on Mathematical Software ◽

10.1145/146847.146921 ◽

1992 ◽

Vol 18 (2) ◽

pp. 141 ◽

Cited By ~ 4

Author(s):

Tamar Schlick ◽

Aaron Fogelson

Keyword(s):

Large Scale ◽

Large Scale Problems ◽

Truncated Newton ◽

Newton Minimization

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Principal component analysis combined with truncated-Newton minimization for dimensionality reduction of chemical databases

Mathematical Programming ◽

10.1007/s10107-002-0345-7 ◽

2003 ◽

Vol 95 (1) ◽

pp. 161-185 ◽

Cited By ~ 5

Author(s):

Dexuan Xie ◽

Suresh B. Singh ◽

Eugene M. Fluder ◽

Tamar Schlick

Keyword(s):

Principal Component Analysis ◽

Dimensionality Reduction ◽

Principal Component ◽

Component Analysis ◽

Chemical Databases ◽

Truncated Newton ◽

Newton Minimization

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A combined conjugate-gradient quasi-Newton minimization algorithm

Mathematical Programming ◽

10.1007/bf01609018 ◽

1978 ◽

Vol 15 (1) ◽

pp. 200-210 ◽

Cited By ~ 41

Author(s):

A. G. Buckley

Keyword(s):

Conjugate Gradient ◽

Minimization Algorithm ◽

Quasi Newton ◽

Newton Minimization

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A versatile implementation of the Gauss-Newton minimization algorithm using MATLAB for Macintosh microcomputers

Computer Methods and Programs in Biomedicine ◽

10.1016/0169-2607(90)90097-s ◽

1990 ◽

Vol 32 (2) ◽

pp. 161-167 ◽

Cited By ~ 1

Author(s):

G. Enrico Rovati

Keyword(s):

Minimization Algorithm ◽

Newton Minimization

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An Efficient Projection Protocol for Chemical Databases: Singular Value Decomposition Combined with Truncated-Newton Minimization

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci990333j ◽

2000 ◽

Vol 40 (1) ◽

pp. 167-177 ◽

Cited By ~ 16

Author(s):

Dexuan Xie ◽

Alexander Tropsha ◽

Tamar Schlick

Keyword(s):

Singular Value Decomposition ◽

Singular Value ◽

Chemical Databases ◽

Truncated Newton ◽

Value Decomposition ◽

Newton Minimization

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TNPACK—A truncated Newton minimization package for large-scale problems

ACM Transactions on Mathematical Software ◽

10.1145/128745.150973 ◽

1992 ◽

Vol 18 (1) ◽

pp. 46-70 ◽

Cited By ~ 79

Author(s):

Tamar Schlick ◽

Aaron Fogelson

Keyword(s):

Large Scale ◽

Large Scale Problems ◽

Truncated Newton ◽

Newton Minimization

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A multiplicative Gauss-Newton minimization algorithm: Theory and application to exponential functions

Applied Mathematics-A Journal of Chinese Universities ◽

10.1007/s11766-021-3814-6 ◽

2021 ◽

Vol 36 (3) ◽

pp. 370-389

Author(s):

Anmol Gupta ◽

Sanjay Kumar

Keyword(s):

Minimization Algorithm ◽

Exponential Functions ◽

Algorithm Theory ◽

Newton Minimization

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