Discovery of novel covalent proteasome inhibitors through a combination of pharmacophore screening, covalent docking, and molecular dynamics simulations Aibo LiHaopeng SunYuyan Li Original Paper 14 November 2014 Article: 2515
Protein modeling and molecular dynamics simulation of the two novel surfactant proteins SP-G and SP-H Felix RauschMartin SchichtWolfgang Brandt Original Paper 09 November 2014 Article: 2513
Monte Carlo simulation of mixed nonionic Brij surfactants in water Ruzanna YahyaRoghayeh Abedi KarjibanMauricio Girardi Original Paper 08 November 2014 Article: 2512
Physical meaning of the QTAIM topological parameters in hydrogen bonding Darío J. R. DuarteEmilio L. AngelinaNélida M. Peruchena Original Paper 05 November 2014 Article: 2510
DFT study of the effect of solvent on the H-atom transfer involved in the scavenging of the free radicals ●HO2 and ●O2 − by caffeic acid phenethyl ester and some of its derivatives Olivier HoltomoMama NsangouOusmanou Motapon Original Paper 13 November 2014 Article: 2509
Metal-doped graphene layers composed with boron nitride–graphene as an insulator: a nano-capacitor Majid Monajjemi Original Paper 31 October 2014 Article: 2507
A computational study on the photoelectric properties of various Bi2O3 polymorphs as visible-light driven photocatalysts Fang WangKun CaoYing Zhou Original Paper 09 November 2014 Article: 2506
Molecular dynamics simulations of the mechanical properties of monoclinic hydroxyapatite Xiang OuQiang Han Original Paper 30 October 2014 Article: 2505
Three model shapes of Doxorubicin for liposome encapsulation Kanes SumetpipatDuangkamon Baowan Original Paper 06 November 2014 Article: 2504
Benchmarking coupled cluster methods on singlet excited states of nucleobases Dániel KánnárPéter G. Szalay Original Paper 14 November 2014 Article: 2503
Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes Shou-Feng ZhangXian-Kai ChenYu-Wei Li Original Paper 05 November 2014 Article: 2502
Emulating structural stability of Pseudomonas mendocina lipase: in silico mutagenesis and molecular dynamics studies Parameswaran SaravananVikash Kumar DubeySanjukta Patra Original Paper 01 November 2014 Article: 2501
Understanding the recognition mechanisms of Zα domain of human editing enzyme ADAR1 (hZαADAR1) and various Z-DNAs from molecular dynamics simulation Qianqian WangLanlan LiXiaojun Yao Original Paper 26 October 2014 Article: 2500
Contribution of phenylalanine side chain intercalation to the TATA-box binding protein–DNA interaction: molecular dynamics and dispersion-corrected density functional theory studies Manas MondalSanchita MukherjeeDhananjay Bhattacharyya Original Paper 30 October 2014 Article: 2499
Characteristics of protein residue-residue contacts and their application in contact prediction Pawel P. WozniakMalgorzata Kotulska Original Paper Open access 06 November 2014 Article: 2497
A molecular simulation study of the protection of insulin bioactive structure by trehalose Daixi LiLi LiuBaolin Liu Original Paper 28 October 2014 Article: 2496
Interaction between phosphomolybdic anion and imidazolium cation in polyoxometalates-based ionic liquids: a quantum mechanics study Yi ZhengJun LiuJun Wang Original Paper 25 October 2014 Article: 2495
Ab initio Molecular orbital and density functional studies on the ring-opening reaction of oxetene S. JayaprakashJebakumar JeevanandamK. Subramani Original Paper 05 November 2014 Article: 2494
Competition between π-hole interaction and hydrogen bond in the complexes of F2XO (X = C and Si) and HCN Xin GuoLishui CaoJianbo Cheng Original Paper 23 October 2014 Article: 2493
Introducing “UCA-FUKUI” software: reactivity-index calculations Jesús Sánchez-MárquezDavid ZorrillaJoaquín Martín-Calleja Software Report 23 October 2014 Article: 2492
Understanding the effects on constitutive activation and drug binding of a D130N mutation in the β2 adrenergic receptor via molecular dynamics simulation Yanyan ZhuYuan YuanXuemei Pu Original Paper 25 October 2014 Article: 2491
Chemisorption-induced two- to three-dimensions structural transformations in gold pentamer (CO)nAu5 – (n =0–5) Ming-Min ZhongXiao-Yu KuangHong Chen Original Paper 24 October 2014 Article: 2490
Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene Lvyong ZhangWei ShenMing Li Original Paper 22 October 2014 Article: 2489
Theoretical study on the properties and stabilities of complexes formed between SO4 (C2v) and isostructure species of CO2, CS2, and SCO Abdolvahab SeifShokofeh Massahi Original Paper 22 October 2014 Article: 2488
Deformation density components analysis of fullerene-based anti-HIV drugs Sara FakhraeeMaryam Souri Original Paper 13 November 2014 Article: 2486
Conformation and dynamics of 8-Arg-vasopressin in solution Elke HaenseleLee BantingTimothy Clark Original Paper 06 November 2014 Article: 2485
Density functional theory (DFT) study of the gas-phase decomposition of the Cd[(iPr)2PSSe]2 single-source precursor for the CVD of binary and ternary cadmium chalcogenides Francis OpokuNoah Kyame Asare-DonkorAnthony A. Adimado Original Paper 23 October 2014 Article: 2484
Searching for a new family of insensitive high explosives by introducing N hybridization and N-oxides into a cage cubane Qiong WuWeihua ZhuHeming Xiao Original Paper 15 October 2014 Article: 2483
An insight into the structures, stabilities, and bond character of BnPt (n=1∼6) clusters Guangli YangWenwen CuiRuiying Yue Original Paper 15 October 2014 Article: 2482
Size dependent structural, electronic, and magnetic properties of ScN (N=2-14) clusters investigated by density functional theory Snehasis BhuniaNidhi VyasAnimesh K. Ojha Original Paper 22 October 2014 Article: 2481
Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex Gul Afroz MerajAjay Chaudhari Original Paper 21 October 2014 Article: 2480
Design and theoretical study of 15 novel high energy density compounds Wei-peng LaiPeng LianJian Lv Original Paper 19 October 2014 Article: 2479
A consistent force field parameter set for zwitterionic amino acid residues Anselm H. C. Horn Original Paper 24 October 2014 Article: 2478
Hydrogen-bonded complexes between dimethyl sulfoxide and monoprotic acids: molecular properties and IR spectroscopy Márcia K. D. L. BelarminoVanessa F. CruzNathália B. D. Lima Original Paper 25 October 2014 Article: 2477
The role of NH3 and hydrocarbon mixtures in GaN pseudo-halide CVD: a quantum chemical study Oleg B. GadzhievPeter G. SennikovDietmar Siche Original Paper 15 October 2014 Article: 2473
Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability Elodie GoldwaserBenoit de CourcyNohad Gresh Original Paper 01 November 2014 Article: 2472
Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis Liliana MamminoMireille K. Bilonda Original Paper 29 October 2014 Article: 2464
The structures and stability of silylenoids RBrSiLi2 (R=CH3, C(SiH3)3) Yuhua QiChongjuan XuMaoxia He Original Paper 16 October 2014 Article: 2462