Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds Nadia Melo BorgesGeraldo Rodrigues SartoriRicardo Gargano Original Paper 13 January 2018 Article: 41
Theoretical study on benzoheterocycle based energetic materials, effect of heterocyclic-fused, conjugation, hydrogen bond, and substitutional group on the detonation performance Cheng ShenPengcheng WangMing Lu Original Paper 11 January 2018 Article: 40
A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis Victor Hugo Malamace da SilvaDaniel Garcez S. QuattrociocchiGlaucio Braga Ferreira Original Paper 08 January 2018 Article: 39
Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure Sławomir J. Grabowski Original Paper 08 January 2018 Article: 38
Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds Patrick ScilabraVijith KumarGiuseppe Resnati Original Paper Open access 08 January 2018 Article: 37
Size extensivity of elastic properties of alkane fragments Milad RadiomPlinio MaroniTomasz A. Wesolowski Original Paper Open access 08 January 2018 Article: 36
Strained zigzag graphene nanoribbon devices with vacancies as perfect spin filters Macon MagnoFrank Hagelberg Original Paper 08 January 2018 Article: 35
Theoretical study of the effects of substituents (F, Cl, Br, CH3, and CN) on the aromaticity of borazine Alexandre CostaElizama Ramos CostaJaldyr de Jesus Gomes Jr Original Paper 08 January 2018 Article: 34
Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis Diana YepesJorge I. Martínez-ArayaPablo Jaque Original Paper 29 December 2017 Article: 33
Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional Luciano Almeida LealLeonardo Evaristo de SousaDemétrio Antonio da Silva Filho Original Paper 28 December 2017 Article: 32
A 3D visualization of the substituent effect Jorge I. Martínez-ArayaDiana YepesPablo Jaque Original Paper 27 December 2017 Article: 31
Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexes Chonticha SuwattanasophonNapat SongtaweeKiattawee Choowongkomon Original Paper 26 December 2017 Article: 30
Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3–10) and their anions with density functional theory Xintao HuangJucai Yang Original Paper 26 December 2017 Article: 29
Predicting substituent effects on activation energy changes by static catalytic fields Martyna ChojnackaMikolaj FeliksW. Andrzej Sokalski Original Paper Open access 22 December 2017 Article: 28
ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems Piotr TalagaMateusz Z. BrelaArtur Michalak Original Paper Open access 22 December 2017 Article: 27
Computational investigation of double nitrogen doping on graphene Dinushka HerathTandabany Dinadayalane Original Paper 22 December 2017 Article: 26
Introducing a new bond reactivity index: Philicities for natural bond orbitals Jesús Sánchez-MárquezDavid ZorrillaManuel Fernández Software report 22 December 2017 Article: 25
Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions Samuel BekoeManasseh Kusi OseiEvans Adei Original Paper 21 December 2017 Article: 24
Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary system Hasan ÖzsoyNevin Uras-AytemizF. Mine Balcı Original Paper 21 December 2017 Article: 23
Behavior of BsoBI endonuclease in the presence and absence of DNA Jakub ŠtěpánIvo KabelkaPetr Kulhánek Original Paper 20 December 2017 Article: 22
Modeling molecular boiling points using computed interaction energies Stephen C. PeterangeloPaul G. Seybold Original Paper 20 December 2017 Article: 21
CO oxidation on inverse Ce6O12/Cu(111) catalyst: role of copper–ceria interactions Bing-Xing YangYong LuoLi-Ping Ye Original Paper 20 December 2017 Article: 20
Anesthetic activity and the electrostatic potential (revisited) Zenaida Peralta-Inga ShieldsPaul G. SeyboldJane S. Murray Original Paper 19 December 2017 Article: 19
Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study Cem Burak Yildiz Original Paper 18 December 2017 Article: 18
Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity Mingran Du Original Paper 18 December 2017 Article: 17
Are beryllium-containing biphenyl derivatives efficient anion sponges? Oriana BreaOtilia MóJosé Elguero Original Paper 18 December 2017 Article: 16
Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach Magnus LiljenbergJoakim Halldin StenlidTore Brinck Original Paper Open access 18 December 2017 Article: 15
Theoretical insights on the oxygen-reduction reaction mechanism of LaN4-embedded graphene Xiaoxu SunKai LiZhijian Wu Original Paper 18 December 2017 Article: 14
The phosphorelay signal transduction system in Candida glabrata: an in silico analysis Natalee Carapia-MineroJuan Arturo Castelán-VegaAída Verónica Rodríguez-Tovar Original Paper 16 December 2017 Article: 13
Explaining the singlet complexes detected for the reaction Zr(3F) + CH3CH3 through a non-spin flip scheme Alejandro AvilésAna E. TorresFernando Colmenares Original Paper 15 December 2017 Article: 12
How accurate is the description of ligand–protein interactions by a hybrid QM/MM approach? Jakub KollarVladimir Frecer Original Paper 12 December 2017 Article: 11
Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods Jakub ŠkodaMiroslav PospíšilVítězslav Zima Original Paper 12 December 2017 Article: 10
Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole Shuang-fei ZhuShu-hai ZhangFu-de Ren Original Paper 11 December 2017 Article: 9
CPdock: the complementarity plot for docking of proteins: implementing multi-dielectric continuum electrostatics Sankar Basu Software report 07 December 2017 Article: 8
Stability and donor-acceptor bond in dinuclear organometallics CpM1–M2Cl3 (M1, M2 = B, Al, Ga, In; Cp = η 5–C5H5) Yaru DangLingpeng MengXiaoyan Li Original Paper 07 December 2017 Article: 7
Theoretical studies of the decomposition mechanisms of 1,2,4-butanetriol trinitrate Liguan PeiKehai DongWenzuo Li Original Paper 06 December 2017 Article: 6
ForceGen: atomic covalent bond value derivation for Gromacs Anthony NashThomas CollierNora H. de Leeuw Original Paper Open access 06 December 2017 Article: 5
Gas-phase alkyl and N-alkylamino cation affinities of anionic alpha-oxygen nucleophiles (H n XO−; X = N, P, As, O, S, Se, F, Cl, Br; n = 0–2): a theoretical G2(+)M study Song GengYun-Yun LiuYing Xue Original Paper 05 December 2017 Article: 4
Theoretical study of the reactions of the hydroselenyl radical (HSe●) with the selenenic radical (HSeO●) Mauricio Angel Vega-TeijidoMartina KieningerOscar N. Ventura Original Paper 05 December 2017 Article: 3
Double-layer carbon nanocapsules with radioiodine content and its interaction with calcium, phosphorus, and strontium Alejandro ValderramaRadamés ReynosoMartín Romero Original Paper 04 December 2017 Article: 2
Theoretical predictions of anti-corrosive properties of THAM and its derivatives Szymon MalinowskiJustyna Jaroszyńska-WolińskaTony Herbert Original Paper 04 December 2017 Article: 1
