Density functional theory analysis of carbonyl sulfide hydrolysis: effect of solvation and nucleophile variation Ri-Guang ZhangLi-Xia LingBao-Jun Wang Original Paper 07 July 2011 Pages: 1255 - 1262
A combined experimental and computational study on the material properties of shape memory polyurethane Cuili ZhangJinlian HuYan Liu Original paper 07 July 2011 Pages: 1263 - 1271
Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor Jason Ford-GreenOlexandr IsayevJerzy Leszczynski Original Paper 07 July 2011 Pages: 1273 - 1284
Application of information theory to feature selection in protein docking Olaf G. OthersenArno G. StefaniHeinrich Sticht Original Paper 12 July 2011 Pages: 1285 - 1297
Insights into ETA subtype selectivity of benzodiazepine endothelin receptor antagonists by 3D-QSAR approaches Jun XiaJiabin LiHongbin Sun Original Paper 12 July 2011 Pages: 1299 - 1311
Proton transfer from H2O to p-substituted anilide anion: can the size of water cluster influence the N-⋅⋅⋅H–OH→N–H⋅⋅⋅OH- switching Hossein RoohiBehnaz Moghadam Original Paper 12 July 2011 Pages: 1313 - 1324
Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide Hui LiuHongchen DuXuedong Gong Original Paper 12 July 2011 Pages: 1325 - 1331
A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters Ya-Ru ZhaoXiao-Yu KuangYan-Fang Li Original Paper 07 July 2011 Pages: 1333 - 1343
Deciphering the binding mode of Zolpidem to GABAA α1 receptor – insights from molecular dynamics simulation R. S. K. VijayanDhananjay BhattacharyyaNanda Ghoshal Original Paper 07 July 2011 Pages: 1345 - 1354
The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations on its binding to a cellulose surface: a molecular dynamics free energy study Tong LiShihai YanLishan Yao Original Paper 15 July 2011 Pages: 1355 - 1364
A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion Żaneta CzyżnikowskaJustyna Brasuń Original Paper Open access 15 July 2011 Pages: 1365 - 1374
Signals of LOV1: a computer simulation study on the wildtype LOV1-domain of Chlamydomonas reinhardtii and its mutants Emanuel PeterBernhard DickStephan A. Baeurle Original Paper 15 July 2011 Pages: 1375 - 1388
Effects of the position and manner of hydration on the stability of solvated N-methylacetamides and the strength of binding between N-methylacetamide and water clusters: a computational study Xiuchan XiaoYing TanAnmin Tian Original Paper 15 July 2011 Pages: 1389 - 1399
Theoretical investigation of the radical scavenging activity of shikonin and acylshikonin derivatives Ruifa JinYin Bai Original Paper 15 July 2011 Pages: 1401 - 1408
Computational synthesis of C60 cyano- and azopolyderivatives Elena F. Sheka Original Paper 15 July 2011 Pages: 1409 - 1420
The molecular basis of IGF-II/IGF2R recognition: a combined molecular dynamics simulation, free-energy calculation and computational alanine scanning study Jingjing GuoXiaoting WangXiaojun Yao Original Paper 15 July 2011 Pages: 1421 - 1430
Mechanism of isoproturon resistance in Phalaris minor: in silico design, synthesis and testing of some novel herbicides for regaining sensitivity Durg Vijay SinghKuruba AdeppaKrishna Misra Original Paper 15 July 2011 Pages: 1431 - 1445
First principles investigation of oxygen adsorptions on hydrogen–terminated ZnO graphene-like nanosheets Benjawan KaewruksaVithaya Ruangpornvisuti Original Paper 15 July 2011 Pages: 1447 - 1454
UV-spectroscopy, electronic structure and ozonolytic reactivity of sesquiterpenes: a theoretical study Shu-Xian HuJian-Guo YuEddy Yongping Zeng Original Paper 16 July 2011 Pages: 1455 - 1462
OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory Elżbieta ChełmeckaKarol PasternyLeszek Stobiński Original Paper Open access 23 July 2011 Pages: 1463 - 1472
Conformation analysis of a surface loop that controls active site access in the GH11 xylanase A from Bacillus subtilis Davi Serradella VieiraRichard John Ward Original Paper 23 July 2011 Pages: 1473 - 1479
De novo design of 7-aminocoumarin derivatives as novel falcipain-3 inhibitors Anand S. ChintakrindiMushtaque S. ShaikhEvans C. Coutinho Original Paper 23 July 2011 Pages: 1481 - 1493
Atomistic modeling of water diffusion in hydrolytic biomaterials Alfonso GautieriAndrea MezzanzanicaSimone Vesentini Original Paper 23 July 2011 Pages: 1495 - 1502
Understanding the desensitizing mechanism of olefin in explosives: shear slide of mixed HMX-olefin systems Chaoyang ZhangXia CaoBin Xiang Original Paper 23 July 2011 Pages: 1503 - 1512
Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids – a comparative study based on semiempirical and DFT methods Pogula Lakshmi PraveenDurga Prasad Ojha Original Paper 23 July 2011 Pages: 1513 - 1521
Computer-assisted design for atenolol prodrugs for the use in aqueous formulations Rafik KaramanKhuloud DajaniHussein Hallak Original Paper 23 July 2011 Pages: 1523 - 1540
Molecular dynamics simulations of EMI-BF4 in nanoporous carbon actuators Endel SooloDaniel BrandellAlvo Aabloo Original Paper 30 July 2011 Pages: 1541 - 1552
Molecular modeling of cytochrome b 5 with a single cytochrome c-like thioether linkage Ying-Wu LinYi-Mou WuChang-Ming Nie Original Paper 30 July 2011 Pages: 1553 - 1560
Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants Yan LiuLianjun WangXuedong Gong Original Paper 30 July 2011 Pages: 1561 - 1572
Docking-based 3D-QSAR analyses of pyrazole derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors Elena CicheroPaola Fossa Original Paper 30 July 2011 Pages: 1573 - 1582
Trimethylaurintricarboxylic acid inhibits human DNA methyltransferase 1: insights from enzymatic and molecular modeling studies Jakyung YooJosé L. Medina-Franco Original Paper 30 July 2011 Pages: 1583 - 1589
Dynamics comparison of two myoglobins with a distinct heme active site Ying-Wu LinYi-Mou WuLi-Fu Liao Original Paper 30 July 2011 Pages: 1591 - 1596
A novel, customizable and optimizable parameter method using spherical harmonics for molecular shape similarity comparisons Chaoqian CaiJiayu GongHonglin Li Original Paper 30 July 2011 Pages: 1597 - 1610
Ligand-based 3-D pharmacophore generation and molecular docking of mTOR kinase inhibitors Karunakar TanneeruLalitha Guruprasad Original Paper 30 July 2011 Pages: 1611 - 1624
A theoretical study on the hydrolysis mechanism of carbon disulfide Lixia LingRiguang ZhangBaojun Wang Original Paper 30 July 2011 Pages: 1625 - 1632
Proton transfer reaction and intermolecular interactions in associates of 2,5-dihydroxy-1,8-naphthyridine Borys Ośmiałowski Original Paper 30 July 2011 Pages: 1633 - 1644
Theoretical studies on models of lysine-arginine cross-links derived from α-oxoaldehydes: a new mechanism for glucosepane formation Rasoul NasiriMansour ZahediAli Akbar Moosavi-Movahedi Original Paper 03 August 2011 Pages: 1645 - 1659
BON-BONs: cyclic molecules with a boron-oxygen-nitrogen backbone. Computational studies of their thermodynamic properties Aloysus K. LawongDavid W. Ball Original Paper 03 August 2011 Pages: 1661 - 1666
Structural and electronic properties of Z isomers of (4α→6´´,2α→O→1´´)-phenylflavans substituted with R = H, OH and OCH3 calculated in aqueous solution with PCM solvation model Rosana Maria LobayanErika N. BentzAlicia B. Pomilio Original Paper 03 August 2011 Pages: 1667 - 1676
Erratum to: Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls Giuliano AlagonaRaffaello LazzaroniCaterina Ghio Erratum 11 February 2012 Pages: 1677 - 1677