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• W1983150892 abstract "The simulation of charged and/or strongly polar solutes represents a challenge for standard molecular-dynamics techniques. The use of periodic boundary conditions (PBCs) leads to artifacts due to the interaction between two replicas in the presence of the long-range Coulomb forces. A way to avoid these problems is the use of nonperiodic boundary conditions. A possible realization is to consider a finite system, a sphere, embedded in a reaction field described by the method of the images. In the present work the modified image approximation has been implemented in a molecular-dynamics code and optimized for the use of two standard solvents, water and acetonitrile. The methodology has then been applied to investigate the conformational changes in water-solvated alanine dipeptide. The free-energy surface calculated with this method is comparable to that obtained with PBC." @default.
• W1983150892 created "2016-06-24" @default.
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• W1983150892 date "2005-07-22" @default.
• W1983150892 modified "2023-10-16" @default.
• W1983150892 title "Nonperiodic boundary conditions for solvated systems" @default.
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• W1983150892 doi "https://doi.org/10.1063/1.1955449" @default.
• W1983150892 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16095342" @default.
• W1983150892 hasPublicationYear "2005" @default.
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