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Journal of Molecular Modeling|November 5, 2002
Evaluation of overlap integrals with integer and noninteger n Slater-type orbitals using auxiliary functionsIsrafil Guseinov, Bahtiyar MamedovJournal of Molecular Modeling|November 5, 2002
QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann-averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compoundsJane Dyekjaer, Kjeld Rasmussen, Svava JónsdóttirJournal of Molecular Modeling|July 12, 2002
Supramol--a program for structure analysis of intercalates using molecular simulations: the structure of VOPO4*C6H4O2Bohdan Koudelka, Pavla CapkovaJournal of Molecular Modeling|July 12, 2002
A QSPR-approach to the estimation of the pK(HB) of six-membered nitrogen-heterocycles using quantum mechanically derived descriptorsMatthias Hennemann, Timothy ClarkJournal of Molecular Modeling|July 12, 2002
Structure-cytotoxicity relationships for a series of HEPT derivativesHalima Bazoui, Mohamed Zahouily, Saïd Sebti, et al.Journal of Molecular Modeling|July 12, 2002
Binding free energy of selected anticancer compounds to DNA--theoretical calculationsMaciej Baginski, Paolo Polucci, Ippolito Antonini, et al.Journal of Molecular Modeling|July 27, 2021
Prospecting the therapeutic edge of a novel compound (B12) over berberine in the selective targeting of Retinoid X Receptor in colon cancerTemitayo I Subair, Opeyemi S Soremekun, Fisayo A Olotu, et al.Journal of Molecular Modeling|March 26, 2017
Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constantsJ M García de la Vega, S Omar, J San FabiánJournal of Molecular Modeling|October 29, 2018
Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gelsLixin Shi, Qiang HanJournal of Molecular Modeling|October 25, 2016
Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoproteinRafael Conceição de Souza, Gabriela de Medeiros Muniz, Andrei Santos Siqueira, et al.Pageof 708