国家重点基础研究发展计划(2004CB719901)

作品数：5被引量：4H指数：1
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相关作者：沈军江元生黎书华方涛更多>>
相关机构：南京大学更多>>
相关期刊：《高等学校化学学报》《Science China Chemistry》更多>>
相关主题：CORRELATEDBLOCKFOLDINGTRP-CAGEROTE更多>>
相关领域：理学生物学医药卫生更多>>
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Comparison of some multireference electronic structure methods in illustrative applications
《Science China Chemistry》2010年第2期289-296,共8页SHEN Jun LI ShuHua 
supported by the National Natural Science Foundation of China (Grant Nos. 20625309 and 20833003);the National Basic Research Program (Grant No. 2004CB719901);the China Postdoctoral Science Foundation (Grant No. 200904501069)
The performances of several multireference electronic structure methods including complete active space self-consistent field (CASSCF)-based second-order perturbation theory (CASPT2), multireference configuration inte...
关键词：MULTIREFERENCE block correlated coupled cluster CASPT2 MR-CISD 
Simulation of the thermodynamics of folding and unfolding of the Trp-cage mini-protein TC5b using different combinations of force fields and solvation models被引量：3
《Science China Chemistry》2010年第1期196-201,共6页ZHANG John ZengHui 
supported by the National Basic Research Program of China (Grant No. 2004CB719901);the National Natural Science Foundation of China (Grants No.10874104,20773060);the Natural Science Foundation of Shandong Province (Grant No.Z2007A05)
Molecular dynamics simulations based on AMBER force fields(ff96 and ff03) and generalized Born models(igb1 and igb5) have been carried out in order to study folding/unfolding of the Trp-cage mini-protein TC5b.The ther...
关键词：TRP-CAGE TC5b FOLDING and UNFOLDING REPLICA-EXCHANGE melting curve implicit SOLVATION 
Theoretical study of interactions between human adult hemoglobin and acetate ion by polarizable force field and fragmentation quantum chemistry methods
《Science China Chemistry》2009年第11期1925-1931,共7页YAN XiuFen JIANG Nan MA Jing 
Supported by the National Natural Science Foundation of China (Grant No. 20825312);National Basic Research Program (Grant No. 2004CB719901);the Fok Ying Tong Education Foundation (Grant No. 111013)
A series of theoretical approaches,including conventional FF03 and FF03-based polarization model,as well as the generalized energy-based fragmentation(GEBF) quantum chemistry method,have been applied to investigate th...
关键词：polarization model FRAGMENTATION QM method HEMOGLOBIN interaction 
Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method被引量：1
《Science China Chemistry》2008年第12期1197-1202,共6页SHEN Jun FANG Tao LI Shuhua 
Supported by the National Natural Science Foundation of China (Grant Nos. 20625309 and 20433020);the National Basic Research Program (Grant No. 2004CB719901);the Ministry of Education of China (Grant No. NCET-04-0450); Fok Ying Tong Education Foundation (Grant No. 91014)
The block correlated coupled cluster (BCCC) method, with the complete active-space self-consistent-field (CASSCF) reference function, has been applied to investigating the singlet-triplet gaps in several substituted c...
关键词：BLOCK CORRELATED coupled cluster method CARBENE singlet-triplet gap DIRADICALS 
基于CASSCF参考函数的块相关耦合簇方法对烷烃中单键解离势能面研究被引量：1
《高等学校化学学报》2008年第12期2341-2344,共4页沈军 方涛 黎书华 江元生 
国家“九七三”计划(批准号:2004CB719901);国家自然科学基金(批准号:20625309,20433020)资助
用以完全活化空间自洽场(CASSCF)波函数为参考波函数的块相关耦合簇(BCCC)方法(简称CAS-BCCC)研究了烷烃(甲烷和乙烷)中的单键解离过程的势能面(PES).与其它理论方法比较的结果表明,该方法可以对所研究的整个解离势能面给出定量准确的描述.
关键词：多参考 块相关耦合簇方法 单键解离 势能面 
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