Development of energetic pharmacophore for the designing of 1,2,3,4-tetrahydropyrimidine derivatives as selective cyclooxygenase-2 inhibitors Deepak LokwaniReecha ShahDevanand Shinde OriginalPaper 05 January 2012 Pages: 267 - 277
Ligand expansion in ligand-based virtual screening using relevance feedback Ammar AbdoFaisal SaeedNaomie Salim OriginalPaper 17 January 2012 Pages: 279 - 287
Stability and free energy calculation of LNA modified quadruplex: a molecular dynamics study Amit Kumar ChaubeyKshatresh Dutta DubeyRajendra Prasad Ojha OriginalPaper 29 March 2012 Pages: 289 - 299
Developing a high-quality scoring function for membrane protein structures based on specific inter-residue interactions Andrew J. HeimZhijun Li OriginalPaper 01 March 2012 Pages: 301 - 309
Quantum mechanical polar surface area Gijs SchaftenaarJakob de Vlieg OriginalPaper Open access 04 March 2012 Pages: 311 - 318
A reverse combination of structure-based and ligand-based strategies for virtual screening Álvaro Cortés-CabreraFederico GagoAntonio Morreale OriginalPaper 07 March 2012 Pages: 319 - 327
Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations Hao XuWenxiao PanChengbu Liu OriginalPaper 16 March 2012 Pages: 329 - 337
Real value prediction of protein folding rate change upon point mutation Liang-Tsung HuangM. Michael Gromiha OriginalPaper 18 March 2012 Pages: 339 - 347
Computer-aided design of novel antibacterial 3-hydroxypyridine-4-ones: application of QSAR methods based on the MOLMAP approach Razieh SabetAfshin FassihiMaryam Gholami OriginalPaper 28 March 2012 Pages: 349 - 361
Replica exchange Monte-Carlo simulations of helix bundle membrane proteins: rotational parameters of helices H.-H. WuC.-C. ChenC.-M. Chen OriginalPaper 31 March 2012 Pages: 363 - 374