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• W1964143242 abstract "Abstract The idea of including solvation effects in molecular mechanics formalism by means of continuum medium theory, which includes cavity work as a function of excluded volume, prompted us to obtain analytical gradients for excluded volume. This paper presents the development of the derivatives in some detail, the results of tests on the correctness of the gradients derivation and their efficiency compared with numerical ones, and the study of singularities in volume gradient functions and volume minimization. The analytical gradients of excluded volume are complicated functions of cartesian coordinates of atomic centers and exhibit singularities, but they are fast and behave well during minimization. All optimization tests converged smoothly without failure." @default.
• W1964143242 created "2016-06-24" @default.
• W1964143242 creator A5070535227 @default.
• W1964143242 creator A5076750458 @default.
• W1964143242 date "1994-07-01" @default.
• W1964143242 modified "2023-09-27" @default.
• W1964143242 title "Implementation of solvent effect in molecular mechanics Part 3. The first- and second-order analytical derivatives of excluded volume" @default.
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• W1964143242 doi "https://doi.org/10.1016/s0022-2860(10)80040-7" @default.
• W1964143242 hasPublicationYear "1994" @default.
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