Analytic evaluation of the gradient and Hessian of molecular potential energy functions

DOI10.1016/j.physd.2007.01.008zbMath1401.81088OpenAlexW2035964839WikidataQ62562213 ScholiaQ62562213MaRDI QIDQ878964

Carlile C. Lavor

Publication date: 4 May 2007

Published in: Physica D (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.physd.2007.01.008

zbMATH Keywords

potential energy functionsgradient and Hessian evaluation

Mathematics Subject Classification ID

Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (2)

A constrained interval approach to the generalized distance geometry problem ⋮ Clifford algebra and the discretizable molecular distance geometry problem

Uses Software

• CHARMM

Cites Work

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• Optimization methods for computing global minima of nonconvex potential energy functions
• Global minimum potential energy conformations of small molecules
• Ab initio tertiary structure prediction of proteins
• Optimization in computational chemistry and molecular biology. Local and global approaches. Conference, Princeton Univ., Princeton, NJ, USA, May 7--9, 1999
• Molecular Modeling of Proteins and Mathematical Prediction of Protein Structure

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