Parameterization of aromatic azido groups: application as photoaffinity probes in molecular dynamics studies Gilles PieffetPavel A. Petukhov Original Paper 14 March 2009 Pages: 1291 - 1297
Theoretical investigations on the hydrolysis pathway of tin verdoheme complexes: elucidation of tin’s ring opening inhibition role Mahdi D. DavariHomayoon BahramiNasser Safari Original Paper 17 April 2009 Pages: 1299 - 1315
Structure and dynamics of the influenza A M2 Channel: a comparison of three structures Hadas LeonovIsaiah T. Arkin Original Paper 18 April 2009 Pages: 1317 - 1328
Structures and aromaticity of X2Y 2 − (X = C, Si, Ge and Y = N, P, As) anions Wen Guo XuYuan Chun ZhangRui Chun Zhang Original Paper 22 April 2009 Pages: 1329 - 1336
Developing novel approaches to improve binding energy estimation and virtual screening: a PARP case study Fedor N. NovikovViktor S. StroylovGhermes G. Chilov Original Paper 16 April 2009 Pages: 1337 - 1347
A graph theoretical approach for assessing bio-macromolecular complex structural stability Carlos Adriel Del CarpioMihai Iulian FloreaAkira Miyamoto Original Paper 29 April 2009 Pages: 1349 - 1370
DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst Frans T. I. MarxJohan H. L. JordaanHermanus C. M. Vosloo Original Paper 31 May 2009 Pages: 1371 - 1381
Characterizing rare-event property distributions via replicate molecular dynamics simulations of proteins Ranjani KrishnanEmily B. WaltonKrystyn J. Van Vliet Original Paper 06 May 2009 Pages: 1383 - 1389
Molecular modeling of surface modification of Wyoming and Cheto montmorillonite by methylene blue Petr KovářMiroslav PospíšilMarta Valášková Original Paper 06 May 2009 Pages: 1391 - 1396
Catalytic activities of dismution reactions of Cu(bpy)Br2 compound and its derivatives as SOD mimics: A theoretical study Qingxia LuXichen LiGuangju Chen Original Paper 07 May 2009 Pages: 1397 - 1405
A quantum chemical study of repair of O6-methylguanine to guanine by tyrosine: Evaluation of the winged helix-turn-helix model Saumya TiwariPhool Chand Mishra Original Paper 07 May 2009 Pages: 1407 - 1415