{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,8,27]],"date-time":"2025-08-27T15:35:31Z","timestamp":1756308931426},"reference-count":18,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3871,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,2]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>In molecular dynamics (MD) and Monte Carlo (MC) free energy calculations, the choices of the thermodynamic paths from state <jats:italic>a<\/jats:italic> to state <jats:italic>b<\/jats:italic> affect the accuracy of the result and the efficiency of the programs. Most of the problems occur at the initial stages of growing in a new particle into a solvent. Based on statistical mechanical perturbation theory, an accurate and efficient direct calculation of inserting a small Lennard\u2013Jones particle into solvent is derived. This eliminates the need for calculation of the initial stages of growing in a new particle by MD or MC simulation. Examples are given to show the utility of direct calculation. The recommended procedure is to use direct calculation for a small Lennard\u2013Jones particle and then use MD or MC simulations to calculate the \u0394<jats:italic>G<\/jats:italic> of changing the small Lennard\u2013Jones particle into the target molecule. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150205","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:04:18Z","timestamp":1104627858000},"page":"149-154","source":"Crossref","is-referenced-by-count":15,"title":["Free energy of solvation of a small Lennard\u2013Jones particle"],"prefix":"10.1002","volume":"15","author":[{"given":"Ching\u2010Lung","family":"Lin","sequence":"first","affiliation":[]},{"given":"Robert H.","family":"Wood","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","series-title":"Ann. NY Acad. 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