Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face Chunyu ChenMingzhu XiaFengyun Wang Original Paper 27 March 2012 Pages: 4007 - 4012
Interaction of wild type, G68R and L125M isoforms of the arylamine-N-acetyltransferase from Mycobacterium tuberculosis with isoniazid: a computational study on a new possible mechanism of resistance Ricardo Martins RamosJanaína Menezes PerezHermes Luís Neubauer de Amorim Original Paper 30 March 2012 Pages: 4013 - 4024
“Russian doll” complexes of [n]cycloparaphenylenes: a theoretical study Serguei FomineMikhail G. ZolotukhinPatricia Guadarrama Original Paper 30 March 2012 Pages: 4025 - 4032
Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening Cui LiWeiqiang LuYun Tang Original Paper 30 March 2012 Pages: 4033 - 4042
Structure and energetics of small iron clusters Keitel Cervantes-SalgueroJorge M. Seminario Original Paper 31 March 2012 Pages: 4043 - 4052
A novel dimerization interface of cyclic nucleotide binding domain, which is disrupted in presence of cAMP: implications for CNG channels gating Ivan Y. GushchinValentin I. GordeliySergei Grudinin Original Paper 03 April 2012 Pages: 4053 - 4060
CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase Osvaldo A. Santos-FilhoDelphine ForgeNubia Boechat Original Paper 14 April 2012 Pages: 4061 - 4072
The basic antioxidant structure for flavonoid derivatives Anna P. S. MendesRosivaldo S. BorgesAlbérico B. F. da Silva Original Paper 14 April 2012 Pages: 4073 - 4080
XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations Cesar T. CamposFrancisco E. JorgeJúlia M. A. Alves Original Paper 15 April 2012 Pages: 4081 - 4088
Probing the structure of Leishmania major DHFR TS and structure based virtual screening of peptide library for the identification of anti-leishmanial leads Rajalakshmi RajasekaranYi-Ping Phoebe Chen Original Paper 15 April 2012 Pages: 4089 - 4100
In silico identification and characterization of 1-aminocyclopropane-1-carboxylate deaminase from Phytophthora sojae Nidhi SinghSudhanshu Kashyap Original Paper 17 April 2012 Pages: 4101 - 4111
DFT study of the interaction between the conjugated fluorescein and dabcyl system, using fluorescene quenching method Mónica Alvarado-GonzálezMarco GalloDaniel Glossman-Mitnik Original Paper 17 April 2012 Pages: 4113 - 4120
The use of quantum-chemical descriptors for predicting the photoinduced toxicity of PAHs Jabir H. Al-Fahemi Original Paper 17 April 2012 Pages: 4121 - 4129
Analyzing of expression of novel polypeptide complexes consisting of Shiga toxin B subunit and Adherence Fimbriae of Escherichia coli based on in silico modeling Zeinab NoroozianMana OloomiSaeid Bouzari Original Paper 24 April 2012 Pages: 4131 - 4139
Molecular modeling of two-photon absorption and third-order nonlinearities of polymethine dyes for all-optical switching Yuanzuo LiYing ShiFengcai Ma Original Paper 24 April 2012 Pages: 4141 - 4149
The quantum chemical study of the electronic states of S2Cl and its monovalent ions Jiří CzernekOldřich Živný Original Paper 24 April 2012 Pages: 4151 - 4157
Antifungal effect of 4-arylthiosemicarbazides against Candida species. Search for molecular basis of antifungal activity of thiosemicarbazide derivatives Agata SiwekJoanna StefańskaArtur Ruszczak Original Paper Open access 26 April 2012 Pages: 4159 - 4170
Structures, energies and bonding in neutral and charged Li microclusters Diana YepesSteven Robert KirkAlbeiro Restrepo Original Paper 27 April 2012 Pages: 4171 - 4189
A rotary nano ion pump: a molecular dynamics study A. LohrasebiM. Feshanjerdi Original Paper 27 April 2012 Pages: 4191 - 4197
Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells Ahmad IrfanNaz HinaAbdullah M. Asiri Original Paper 04 May 2012 Pages: 4199 - 4207
Ab initio study of mechanism of forming a spiro-heterocyclic ring compound with Si and Ge between dimethylsilylene germylidene (Me2Si = Ge:) and acetone Xiuhui LuZhenxia LianZhina Wang Original Paper 04 May 2012 Pages: 4209 - 4215
Theoretical investigation on the heats of formation and detonation performance in polydinitroaminocubanes Weijie ChiXiuyan WangHaishun Wu Original Paper 04 May 2012 Pages: 4217 - 4223
Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM Sivaprasad MitraAsit K. ChandraSteven R. Kirk Original Paper 04 May 2012 Pages: 4225 - 4237
Theoretical studies on the kinetics and mechanism of the gas-phase reactions of CHF2OCHF2 with OH radicals Asit K. Chandra Original Paper 05 May 2012 Pages: 4239 - 4247
In silico and in vivo studies of an Arabidopsis thaliana gene, ACR2, putatively involved in arsenic accumulation in plants Noor NaharAminur RahmanAbul Mandal Original Paper 06 May 2012 Pages: 4249 - 4262
FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols Mohammed H. BohariG. Narahari Sastry Original Paper 08 May 2012 Pages: 4263 - 4274
Fast learning optimized prediction methodology (FLOPRED) for protein secondary structure prediction S. SaraswathiJ. L. Fernández-MartínezA. Kloczkowski Original Paper 08 May 2012 Pages: 4275 - 4289
Substituent effects on the properties of fluorene-thieno[3,4-b]pyrazine derivatives for light-emitting applications Yanling WangQiang PengBenlin Li Original Paper 08 May 2012 Pages: 4291 - 4298
Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach Jorge Ignacio Martínez-Araya Original Paper 09 May 2012 Pages: 4299 - 4307
Characterization of adenosine receptor in its native environment: insights from molecular dynamics simulations of palmitoylated/glycosylated, membrane-integrated human A2B adenosine receptor Mahboubeh MansourianArmin Madadkar-SobhaniLotfollah Saghaie Original Paper 09 May 2012 Pages: 4309 - 4324
Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH2P and FH2As complexes Xiu-Lin AnRan LiJian-Bo Cheng Original Paper 09 May 2012 Pages: 4325 - 4332
Molecular interactions of c-ABL mutants in complex with imatinib/nilotinib: a computational study using linear interaction energy (LIE) calculations Elen Gomes PereiraMiguel Ângelo Martins MoreiraErnesto Raúl Caffarena Original Paper 09 May 2012 Pages: 4333 - 4341
Fully relativistic rovibrational energies and spectroscopic constants of the lowest \( {\text{X}}:(1)0_g^{ + } \), A′:(1)2 u , A:(1)1 u , \( {\text{B}}\prime :(1)0_u^{ - } \) and \( {\text{B}}:(1)0_u^{ + } \) states of molecular chlorine Daniel F. S. MachadoValter H. C. SilvaHeibbe C. B. de Oliveira Original Paper 12 May 2012 Pages: 4343 - 4348
Solvent effect on cation–π interactions with Al3+ Julen Larrucea Original Paper 13 May 2012 Pages: 4349 - 4354
Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study Dabo PanWeihua XueXiaojun Yao Original Paper 13 May 2012 Pages: 4355 - 4366
DFT studies on one-electron oxidation and one-electron reduction for 2- and 4-aminopyridines Ewa D. RaczyńskaTomasz M. StępniewskiKatarzyna Kolczyńska Original Paper Open access 15 May 2012 Pages: 4367 - 4380
Induced chirality in fisetin upon binding to serum albumin: experimental circular dichroism and TDDFT calculations Iulia MateiSorana IonescuMihaela Hillebrand Original Paper 15 May 2012 Pages: 4381 - 4387
Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg2+ for carbonyl ligands Leonardo Moreira da CostaStanislav R. StoyanovJosé Walkimar de M. Carneiro Original Paper 16 May 2012 Pages: 4389 - 4396
Lead compound design for TPR/COX dual inhibition Abhay KrishnaArpita Yadav Original Paper 16 May 2012 Pages: 4397 - 4408
Rational design of a nitrite reductase based on myoglobin: a molecular modeling and dynamics simulation study Ying-Wu LinChang-Ming NieLi-Fu Liao Original Paper 16 May 2012 Pages: 4409 - 4415
Exploring the substructural space of indole-3-carboxamide derivatives binding to renin: a novel active-site spatial partitioning approach Tao JingJian FengGuoxiang He Original Paper 16 May 2012 Pages: 4417 - 4426
NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P –semiconductors Mohammad T. BaeiAli Ahmadi PeyghanMasoumeh Moghimi Original Paper 16 May 2012 Pages: 4427 - 4436
Iterative experimental and virtual high-throughput screening identifies metabotropic glutamate receptor subtype 4 positive allosteric modulators Ralf MuellerEric S. DawsonJens Meiler Original Paper 17 May 2012 Pages: 4437 - 4446
Theoretical study of the interaction between 5-methylcytosine and acrylamide Bo NaLihui ZhaoZhicheng Liu Original Paper 17 May 2012 Pages: 4447 - 4452
Molecular structure and effects of intermolecular hydrogen bonding on the vibrational spectrum of trifluorothymine, an antitumor and antiviral agent Çağrı ÇırakNurettin Koç Original Paper 27 May 2012 Pages: 4453 - 4464
Fractal dimension as a measure of surface roughness of G protein-coupled receptors: implications for structure and function Agnieszka A. KaczorRamon Guixà-GonzálezJana Selent Original Paper Open access 29 May 2012 Pages: 4465 - 4475
Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotube Mohammad T. BaeiAli Ahmadi PeyghanMasoumeh Moghimi Original Paper 29 May 2012 Pages: 4477 - 4489
Active components of frequently used β-blockers from the aspect of computational study Stevan ArmakovićSanja J. ArmakovićIgor J. Šetrajčić Original Paper 29 May 2012 Pages: 4491 - 4501
Stochastic simulation of structural properties of natively unfolded and denatured proteins David CurcóCatherine MichauxCarlos Alemán Original Paper 29 May 2012 Pages: 4503 - 4516
Understanding the molecular mechanism of the broad and potent neutralization of HIV-1 by antibody VRC01 from the perspective of molecular dynamics simulation and binding free energy calculations Yan ZhangDabo PanXiaojun Yao Original Paper 29 May 2012 Pages: 4517 - 4527