Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 11

Results: 38

Discovery of novel covalent proteasome inhibitors through a combination of pharmacophore screening, covalent docking, and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2515-y

By:

Li, Aibo;
Sun, Haopeng;
Du, Lei;
Wu, Xiaoxin;
Cao, Jianqin;
You, Qidong;
Li, Yuyan

Publication type:

Article

Protein modeling and molecular dynamics simulation of the two novel surfactant proteins SP-G and SP-H.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2513-0

By:

Rausch, Felix;
Schicht, Martin;
Bräuer, Lars;
Paulsen, Friedrich;
Brandt, Wolfgang

Publication type:

Article

Monte Carlo simulation of mixed nonionic Brij surfactants in water.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2512-1

By:

Yahya, Ruzanna;
Karjiban, Roghayeh Abedi;
Basri, Mahiran;
Rahman, Mohd Basyaruddin Abdul;
Girardi, Mauricio

Publication type:

Article

Physical meaning of the QTAIM topological parameters in hydrogen bonding.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2510-3

By:

Duarte, Darío J. R.;
Angelina, Emilio L.;
Peruchena, Nélida M.

Publication type:

Article

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.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2509-9

By:

Holtomo, Olivier;
Nsangou, Mama;
Fifen, Jean Jules;
Motapon, Ousmanou

Publication type:

Article

Metal-doped graphene layers composed with boron nitride–graphene as an insulator: a nano-capacitor.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2507-y

By:

Monajjemi, Majid

Publication type:

Article

A computational study on the photoelectric properties of various Bi2O3 polymorphs as visible-light driven photocatalysts.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2506-z

By:

Wang, Fang;
Cao, Kun;
Zhang, Qian;
Gong, Xuedong;
Zhou, Ying

Publication type:

Article

Molecular dynamics simulations of the mechanical properties of monoclinic hydroxyapatite.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2505-0

By:

Ou, Xiang;
Han, Qiang

Publication type:

Article

Three model shapes of Doxorubicin for liposome encapsulation.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2504-1

By:

Sumetpipat, Kanes;
Baowan, Duangkamon

Publication type:

Article

Benchmarking coupled cluster methods on singlet excited states of nucleobases.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2503-2

By:

Kánnár, Dániel;
Szalay, Péter G.

Publication type:

Article

Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2502-3

By:

Zhang, Shou-Feng;
Chen, Xian-Kai;
Fan, Jian-Xun;
Guo, Jing-Fu;
Ren, Ai-Min;
Li, Yu-Wei

Publication type:

Article

Emulating structural stability of <bold>Pseudomonas mendocina</bold> lipase: <bold>in silico</bold> mutagenesis and molecular dynamics studies.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2501-4

By:

Saravanan, Parameswaran;
Dubey, Vikash Kumar;
Patra, Sanjukta

Publication type:

Article

Understanding the recognition mechanisms of Zα domain of human editing enzyme ADAR1 (hZαADAR1) and various Z-DNAs from molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2500-5

By:

Wang, Qianqian;
Li, Lanlan;
Wang, Xiaoting;
Liu, Huanxiang;
Yao, Xiaojun

Publication type:

Article

Contribution of phenylalanine side chain intercalation to the TATA-box binding protein–DNA interaction: molecular dynamics and dispersion-corrected density functional theory studies.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2499-7

By:

Mondal, Manas;
Mukherjee, Sanchita;
Bhattacharyya, Dhananjay

Publication type:

Article

A molecular simulation study of the protection of insulin bioactive structure by trehalose.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2496-x

By:

Li, Daixi;
Liu, Li;
Yu, Huaxing;
Zhai, Zhen;
Zhang, Yan;
Guo, Baisong;
Yang, Chunsheng;
Liu, Baolin

Publication type:

Article

Interaction between phosphomolybdic anion and imidazolium cation in polyoxometalates-based ionic liquids: a quantum mechanics study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2495-y

By:

Zheng, Yi;
Liu, Jun;
Yang, Xiaoning;
Wang, Jun

Publication type:

Article

Ab initio Molecular orbital and density functional studies on the ring-opening reaction of oxetene.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2494-z

By:

Jayaprakash, S.;
Jeevanandam, Jebakumar;
Subramani, K.

Publication type:

Article

Competition between π-hole interaction and hydrogen bond in the complexes of F2XO (X = C and Si) and HCN.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2493-0

By:

Guo, Xin;
Cao, Lishui;
Li, Qingzhong;
Li, Wenzuo;
Cheng, Jianbo

Publication type:

Article

Introducing “UCA-FUKUI” software: reactivity-index calculations.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2492-1

By:

Sánchez-Márquez, Jesús;
Zorrilla, David;
Sánchez-Coronilla, Antonio;
de los Santos, Desireé M.;
Navas, Javier;
Fernández-Lorenzo, Concha;
Alcántara, Rodrigo;
Martín-Calleja, Joaquín

Publication type:

Article

Understanding the effects on constitutive activation and drug binding of a D130N mutation in the β2 adrenergic receptor via molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2491-2

By:

Zhu, Yanyan;
Yuan, Yuan;
Xiao, Xiuchan;
Zhang, Liyun;
Guo, Yanzhi;
Pu, Xuemei

Publication type:

Article

Chemisorption-induced two- to three-dimensions structural transformations in gold pentamer (CO)nAu5– (n =0–5)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2490-3

By:

Zhong, Ming-Min;
Kuang, Xiao-Yu;
Wang, Zhen-Hua;
Yuan, Hong-kuan;
Chen, Hong

Publication type:

Article

Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2489-9

By:

Zhang, Lvyong;
Shen, Wei;
He, Rongxing;
Liu, Xiaorui;
Fu, Zhiyong;
Li, Ming

Publication type:

Article

Theoretical study on the properties and stabilities of complexes formed between SO4 (C2v) and isostructure species of CO2, CS2, and SCO.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2488-x

By:

Seif, Abdolvahab;
Massahi, Shokofeh

Publication type:

Article

Deformation density components analysis of fullerene-based anti-HIV drugs.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2486-z

By:

Fakhraee, Sara;
Souri, Maryam

Publication type:

Article

Conformation and dynamics of 8-Arg-vasopressin in solution.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2485-0

By:

Haensele, Elke;
Banting, Lee;
Whitley, David C.;
Clark, Timothy

Publication type:

Article

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.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2484-1

By:

Opoku, Francis;
Asare-Donkor, Noah Kyame;
Adimado, Anthony A.

Publication type:

Article

Size dependent structural, electronic, and magnetic properties of ScN (N=2-14) clusters investigated by density functional theory.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2481-4

By:

Bhunia, Snehasis;
Vyas, Nidhi;
Sahu, Chandan;
Ojha, Animesh K.

Publication type:

Article

Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2480-5

By:

Meraj, Gul Afroz;
Chaudhari, Ajay

Publication type:

Article

Design and theoretical study of 15 novel high energy density compounds.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2479-y

By:

Lai, Wei-peng;
Lian, Peng;
Liu, Ying-zhe;
Yu, Tao;
Zhu, Wei-liang;
Ge, Zhong-xue;
Lv, Jian

Publication type:

Article

A consistent force field parameter set for zwitterionic amino acid residues.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2478-z

By:

Horn, Anselm H. C.

Publication type:

Article

Hydrogen-bonded complexes between dimethyl sulfoxide and monoprotic acids: molecular properties and IR spectroscopy.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2477-0

By:

Belarmino, Márcia K. D. L.;
Cruz, Vanessa F.;
Lima, Nathália B. D.

Publication type:

Article

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.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2472-5

By:

Goldwaser, Elodie;
de Courcy, Benoit;
Demange, Luc;
Garbay, Christiane;
Raynaud, Françoise;
Hadj-Slimane, Reda;
Piquemal, Jean-Philip;
Gresh, Nohad

Publication type:

Article

Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2464-5

By:

Mammino, Liliana;
Bilonda, Mireille K.

Publication type:

Article

The structures and stability of silylenoids RBrSiLi2 (R=CH3, C(SiH3)3)

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2462-7

By:

Qi, Yuhua;
Xu, Chongjuan;
Geng, Bing;
He, Maoxia

Publication type:

Article

Characteristics of protein residue-residue contacts and their application in contact prediction.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 2497, doi. 10.1007/s00894-014-2497-9

By:

Wozniak, Pawel P.;
Kotulska, Malgorzata

Publication type:

Article

An insight into the structures, stabilities, and bond character of BPt ( n=1∼6) clusters.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2482-3

By:

Yang, Guangli;
Cui, Wenwen;
Zhu, Xiaolei;
Yue, Ruiying

Publication type:

Article

Searching for a new family of insensitive high explosives by introducing N hybridization and N-oxides into a cage cubane.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2483-2

By:

Wu, Qiong;
Zhu, Weihua;
Xiao, Heming

Publication type:

Article

The role of NH and hydrocarbon mixtures in GaN pseudo-halide CVD: a quantum chemical study.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2473-4

By:

Gadzhiev, Oleg;
Sennikov, Peter;
Petrov, Alexander;
Kachel, Krzysztof;
Golka, Sebastian;
Gogova, Daniela;
Siche, Dietmar

Publication type:

Article

Works matching IS 16102940 AND DT 2014 AND VI 20 AND IP 11

Discovery of novel covalent proteasome inhibitors through a combination of pharmacophore screening, covalent docking, and molecular dynamics simulations.

Protein modeling and molecular dynamics simulation of the two novel surfactant proteins SP-G and SP-H.

Monte Carlo simulation of mixed nonionic Brij surfactants in water.

Physical meaning of the QTAIM topological parameters in hydrogen bonding.

DFT study of the effect of solvent on the H-atom transfer involved in the scavenging of the free radicals <sup>●</sup>HO<sub>2</sub> and <sup>●</sup>O<sub>2</sub><sup>−</sup> by caffeic acid phenethyl ester and some of its derivatives.

Metal-doped graphene layers composed with boron nitride–graphene as an insulator: a nano-capacitor.

A computational study on the photoelectric properties of various Bi<sub>2</sub>O<sub>3</sub> polymorphs as visible-light driven photocatalysts.

Molecular dynamics simulations of the mechanical properties of monoclinic hydroxyapatite.

Three model shapes of Doxorubicin for liposome encapsulation.

Benchmarking coupled cluster methods on singlet excited states of nucleobases.

Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes.

Emulating structural stability of <bold>Pseudomonas mendocina</bold> lipase: <bold>in silico</bold> mutagenesis and molecular dynamics studies.

Understanding the recognition mechanisms of Zα domain of human editing enzyme ADAR1 (hZα<sub>ADAR1</sub>) and various Z-DNAs from molecular dynamics simulation.

Contribution of phenylalanine side chain intercalation to the TATA-box binding protein–DNA interaction: molecular dynamics and dispersion-corrected density functional theory studies.

A molecular simulation study of the protection of insulin bioactive structure by trehalose.

Interaction between phosphomolybdic anion and imidazolium cation in polyoxometalates-based ionic liquids: a quantum mechanics study.

Ab initio Molecular orbital and density functional studies on the ring-opening reaction of oxetene.

Competition between π-hole interaction and hydrogen bond in the complexes of F<sub>2</sub>XO (X = C and Si) and HCN.

Introducing “UCA-FUKUI” software: reactivity-index calculations.

Understanding the effects on constitutive activation and drug binding of a D130N mutation in the β2 adrenergic receptor via molecular dynamics simulation.

Chemisorption-induced two- to three-dimensions structural transformations in gold pentamer (CO)<sub>n</sub>Au<sub>5</sub><sup>–</sup> (n =0–5)

Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene.

Theoretical study on the properties and stabilities of complexes formed between SO<sub>4</sub> (C2v) and isostructure species of CO<sub>2</sub>, CS<sub>2</sub>, and SCO.

Deformation density components analysis of fullerene-based anti-HIV drugs.

Conformation and dynamics of 8-Arg-vasopressin in solution.

Density functional theory (DFT) study of the gas-phase decomposition of the Cd[(<sup>i</sup>Pr)<sub>2</sub>PSSe]<sub>2</sub> single-source precursor for the CVD of binary and ternary cadmium chalcogenides.

Size dependent structural, electronic, and magnetic properties of Sc<sub>N</sub> (N=2-14) clusters investigated by density functional theory.

Theoretical investigation of hydrogen bonding interaction in H<sub>3</sub>O<sup>+</sup>(H<sub>2</sub>O)<sub>9</sub> complex.

Design and theoretical study of 15 novel high energy density compounds.

A consistent force field parameter set for zwitterionic amino acid residues.

Hydrogen-bonded complexes between dimethyl sulfoxide and monoprotic acids: molecular properties and IR spectroscopy.

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.

Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis.

The structures and stability of silylenoids RBrSiLi<sub>2</sub> (R=CH<sub>3</sub>, C(SiH<sub>3</sub>)<sub>3</sub>)

Characteristics of protein residue-residue contacts and their application in contact prediction.

An insight into the structures, stabilities, and bond character of BPt ( n=1∼6) clusters.

Searching for a new family of insensitive high explosives by introducing N hybridization and N-oxides into a cage cubane.

The role of NH and hydrocarbon mixtures in GaN pseudo-halide CVD: a quantum chemical study.