CGU: An Algorithm for Molecular Structure Prediction

Large-Scale Optimization with Applications - The IMA Volumes in Mathematics and its Applications ◽

10.1007/978-1-4612-0693-4_1 ◽

1997 ◽

pp. 1-21 ◽

Cited By ~ 12

Author(s):

K. A. Dill ◽

A. T. Phillips ◽

J. B. Rosen

Keyword(s):

Molecular Structure ◽

Structure Prediction

Download Full-text

Challenges of continuous global optimization in molecular structure prediction

European Journal of Operational Research ◽

10.1016/j.ejor.2005.08.033 ◽

2007 ◽

Vol 181 (3) ◽

pp. 1198-1213 ◽

Cited By ~ 8

Author(s):

Gleb Beliakov ◽

Kieran F. Lim

Keyword(s):

Molecular Structure ◽

Global Optimization ◽

Structure Prediction ◽

Continuous Global Optimization

Download Full-text

Crystal structure determination and ab initio molecular structure prediction for exo,exo-α-P4Se3(CN)2 , the first phosphorus selenide cyanide

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a604230i ◽

1997 ◽

pp. 81-88 ◽

Cited By ~ 8

Author(s):

Bruce W. Tattershall ◽

Emma L. Sandham ◽

William Clegg

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Ab Initio ◽

Structure Determination ◽

Structure Prediction ◽

Crystal Structure Determination

Download Full-text

Computational Method for Molecular Structure Prediction and Visualization of Target Protein Molecule

International Journal of Pure & Applied Bioscience ◽

10.18782/2320-7051.2266 ◽

2016 ◽

Vol 4 (2) ◽

pp. 336-339

Author(s):

Anil K. Singh ◽

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

Protein Molecule ◽

Computational Method ◽

Target Protein

Download Full-text

Convex Global Underestimation for Molecular Structure Prediction

Nonconvex Optimization and Its Applications - From Local to Global Optimization ◽

10.1007/978-1-4757-5284-7_1 ◽

2001 ◽

pp. 1-18 ◽

Cited By ~ 8

Author(s):

A. T. Phillips ◽

J. B. Rosen ◽

K. A. Dill

Keyword(s):

Molecular Structure ◽

Structure Prediction

Download Full-text

New approaches in molecular structure prediction

Biophysical Chemistry ◽

10.1016/0301-4622(95)00120-4 ◽

1996 ◽

Vol 59 (1-2) ◽

pp. 1-32 ◽

Cited By ~ 47

Author(s):

Gerald Böhm

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

New Approaches

Download Full-text

Simple Structure Prediction? Use Of Crystallographic Data To Aid Design And Prediction Of Molecular Structure Using Molecular ModellingTechniques

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767300027252 ◽

2000 ◽

Vol 56 (s1) ◽

pp. s345-s345

Author(s):

A. Parkin ◽

D. Coventry ◽

R. A. Coxall ◽

S. Parsons ◽

P. A. Tasker

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

Simple Structure ◽

Crystallographic Data

Download Full-text

A New Method for Locating the Global Optimum: Application of the Cutting Angle Method to Molecular Structure Prediction

Lecture Notes in Computer Science - Computational Science — ICCS 2003 ◽

10.1007/3-540-44864-0_108 ◽

2003 ◽

pp. 1040-1049

Author(s):

Kieran F. Lim ◽

Gleb Beliakov ◽

Lynn Batten

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

Global Optimum ◽

New Method ◽

Cutting Angle ◽

Cutting Angle Method ◽

Angle Method ◽

Optimum Application

Download Full-text

Deterministic global optimization and torsion angle dynamics for molecular structure prediction

Computers & Chemical Engineering ◽

10.1016/s0098-1354(00)00461-0 ◽

2000 ◽

Vol 24 (2-7) ◽

pp. 1761-1766 ◽

Cited By ~ 8

Author(s):

J.L. Klepeis ◽

C.A. Floudas

Keyword(s):

Molecular Structure ◽

Global Optimization ◽

Torsion Angle ◽

Structure Prediction ◽

Deterministic Global Optimization

Download Full-text

Kick–Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00605 ◽

2021 ◽

Author(s):

Osvaldo Yañez ◽

Rodrigo Báez-Grez ◽

Diego Inostroza ◽

Ricardo Pino-Rios ◽

Walter A. Rabanal-León ◽

...

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

Fukui Function

Download Full-text

Crystal structure prediction from molecular structure: Highlights and shadows

10.1016/b978-0-12-823747-2.00005-6 ◽

2021 ◽

pp. 115-142

Author(s):

Angelo Gavezzotti

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Structure Prediction ◽

Crystal Structure Prediction

Download Full-text