{"title":"计算高压对分子和电子结构影响的积分-直接GOSTSHYP算法。","authors":"Ansgar Pausch, Felix Zeller, Tim Neudecker","doi":"10.1021/acs.jctc.4c01502","DOIUrl":null,"url":null,"abstract":"<p><p>To simulate the effects of high pressure on molecular and electronic structure, methods based on the polarizable continuum model have emerged as a serious contender to the conventionally employed periodic boundary conditions. In this work, we present a highly efficient integral-direct algorithm for the Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) method. We examine the efficiency of this implementation on large chains of α-d-glucose units. Furthermore, we investigate the effects of high pressure on the binding energy of a supersystem consisting of a buckminster fullerene and a corannulene pincer system, and juxtapose various types of surfaces that constitute the boundary between the molecule and the implicit solvent. Our efficient implementation of the GOSTSHYP model paves the way for large-scale simulations of molecules under pressure.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":" ","pages":"747-761"},"PeriodicalIF":5.7000,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11780742/pdf/","citationCount":"0","resultStr":"{\"title\":\"An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic Structure.\",\"authors\":\"Ansgar Pausch, Felix Zeller, Tim Neudecker\",\"doi\":\"10.1021/acs.jctc.4c01502\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>To simulate the effects of high pressure on molecular and electronic structure, methods based on the polarizable continuum model have emerged as a serious contender to the conventionally employed periodic boundary conditions. In this work, we present a highly efficient integral-direct algorithm for the Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) method. We examine the efficiency of this implementation on large chains of α-d-glucose units. Furthermore, we investigate the effects of high pressure on the binding energy of a supersystem consisting of a buckminster fullerene and a corannulene pincer system, and juxtapose various types of surfaces that constitute the boundary between the molecule and the implicit solvent. Our efficient implementation of the GOSTSHYP model paves the way for large-scale simulations of molecules under pressure.</p>\",\"PeriodicalId\":45,\"journal\":{\"name\":\"Journal of Chemical Theory and Computation\",\"volume\":\" \",\"pages\":\"747-761\"},\"PeriodicalIF\":5.7000,\"publicationDate\":\"2025-01-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11780742/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Theory and Computation\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jctc.4c01502\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/1/17 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Theory and Computation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.jctc.4c01502","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/17 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic Structure.
To simulate the effects of high pressure on molecular and electronic structure, methods based on the polarizable continuum model have emerged as a serious contender to the conventionally employed periodic boundary conditions. In this work, we present a highly efficient integral-direct algorithm for the Gaussians On Surface Tesserae Simulate HYdrostatic Pressure (GOSTSHYP) method. We examine the efficiency of this implementation on large chains of α-d-glucose units. Furthermore, we investigate the effects of high pressure on the binding energy of a supersystem consisting of a buckminster fullerene and a corannulene pincer system, and juxtapose various types of surfaces that constitute the boundary between the molecule and the implicit solvent. Our efficient implementation of the GOSTSHYP model paves the way for large-scale simulations of molecules under pressure.
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The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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