{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T04:41:47Z","timestamp":1760244107882,"version":"build-2065373602"},"reference-count":26,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2008,9,2]],"date-time":"2008-09-02T00:00:00Z","timestamp":1220313600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>In this work, the partition method introduced by Carvalho and Melo was used to study the complex between Cucurbita maxima trypsin inhibitor (CMTI-I) and glycerol at the AM1 level. An effective potential, combining non-bonding and polarization plus charge transfer (PLCT) terms, was introduced to evaluate the magnitude of the interaction between each amino acid and the ligand. In this case study, the nonbonding\u2013PLCT noncompensation characterizes the stabilization energy of the association process in study. The main residues (Gly29, Cys3 and Arg5) with net attractive effects and Arg1 (with a net repulsive effect), responsible by the stability of protein-ligand complex, are associated with large nonbonding energies non-compensated by PLCT effects. The results obtained enable us to conclude that the present decomposition scheme can be used for understanding the cohesive phenomena in proteins.<\/jats:p>","DOI":"10.3390\/ijms9091652","type":"journal-article","created":{"date-parts":[[2008,10,2]],"date-time":"2008-10-02T12:45:09Z","timestamp":1222951509000},"page":"1652-1664","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Exact and Effective Pair-Wise Potential for Protein-Ligand Interactions Obtained from a Semiempirical Energy Partition"],"prefix":"10.3390","volume":"9","author":[{"given":"Alexandre R. F.","family":"Carvalho","sequence":"first","affiliation":[{"name":"REQUIMTE\/Department of Chemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal"}]},{"given":"Andr\u00e9 T.","family":"Puga","sequence":"additional","affiliation":[{"name":"DEMEGI, Faculty of Engineering, University of Porto, Rua Dr Roberto Frias, 4200-465 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6455-7834","authenticated-orcid":false,"given":"Andr\u00e9","family":"Melo","sequence":"additional","affiliation":[{"name":"REQUIMTE\/Department of Chemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2008,9,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1078","DOI":"10.1126\/science.257.5073.1078","article-title":"Structure-based strategies for drug design and discovery","volume":"257","author":"Kuntz","year":"1992","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1021\/ci049747p","article-title":"Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs","volume":"45","author":"Netzeva","year":"2005","journal-title":"J. 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