Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 10

Results: 28

On the correction of calculated vibrational frequencies for the effects of the counterions — α,ω-diamine dihydrochlorides.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2818-7

By:

Fiuza, S. M.;
Silva, T. M.;
Marques, M. P. M.;
de Carvalho, L. A. E. Batista;
Amado, A. M.

Publication type:

Article

Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol — gasoline predicted by DFT method.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2815-x

By:

Neto, A. F. G.;
Lopes, F. S.;
Carvalho, E. V.;
Huda, M. N.;
Neto, A. M. J. C.;
Machado, N. T.

Publication type:

Article

Periodic model of an LTA framework.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2820-0

By:

Mikuła, A.;
Król, M.;
Koleżyński, A.

Publication type:

Article

Molecular modeling of amorphous, non-woven polymer networks.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2819-6

By:

Krausse, Constantin A.;
Milek, Theodor;
Zahn, Dirk

Publication type:

Article

Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 2. Annulation with a pyrazole ring.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2816-9

By:

Wang, Tianyi;
Zheng, Chunmei;
Gong, Xuedong;
Xia, Mingzhu

Publication type:

Article

Trapping N5 rings and N3 chains on the outer surface of fullerene C60: a theoretical study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2811-1

By:

Liang, Yanhong;
Gao, Xiaozhen;
Li, Nan;
Zhang, Xiuhui

Publication type:

Article

Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2809-8

By:

Liu, Mingxiu;
Cai, Mengyang;
Li, Qingzhong;
Li, Wenzuo;
Cheng, Jianbo

Publication type:

Article

Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated Li@C59X (X=B, N)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2808-9

By:

Gao, Feng-Wei;
Zhong, Rong-Lin;
Sun, Shi-Ling;
Xu, Hong-Liang;
Zhao, Liang;
Su, Zhong-Min

Publication type:

Article

Understanding the roles of Lys33 and Arg45 in the binding-site stability of LjLTP10, an LTP related to drought stress in Lotus japonicus.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2807-x

By:

Valenzuela-Riffo, Felipe;
Tapia, Gerardo;
Parra-Palma, Carolina;
Morales-Quintana, Luis

Publication type:

Article

Protein folding optimization based on 3D off-lattice model via an improved artificial bee colony algorithm.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2806-y

By:

Li, Bai;
Lin, Mu;
Liu, Qiao;
Li, Ya;
Zhou, Changjun

Publication type:

Article

Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2804-0

By:

Hatua, Kaushik;
Nandi, Prasanta K.

Publication type:

Article

Protein modeling and molecular dynamics simulation of SlWRKY4 protein cloned from drought tolerant tomato (Solanum habrochaites) line EC520061.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2798-7

By:

Karkute, Suhas G.;
Easwaran, Murugesh;
Gujjar, Ranjit Singh;
Piramanayagam, Shanmughavel;
Singh, Major

Publication type:

Article

Combined 3D-QSAR, molecular docking, and molecular dynamics study of tacrine derivatives as potential acetylcholinesterase (AChE) inhibitors of Alzheimer’s disease.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2797-8

By:

Zhou, An;
Hu, Jianping;
Wang, Lirong;
Zhong, Guochen;
Pan, Jian;
Wu, Zeyu;
Hui, Ailing

Publication type:

Article

Geometric description and electronic properties of the principal photosynthetic pigments of higher plants: a DFT study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2796-9

By:

Torres-Rivas, Francisco;
Flores-Hidalgo, Manuel Alberto;
Glossman-Mitnik, Daniel;
Barraza-Jimenez, Diana

Publication type:

Article

Simultaneous interactions of pyrimidine ring with BeF2 and BF3 in BeF2⋅⋅⋅X–Pyr⋅⋅⋅BF3 complexes: non-cooperativity.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2795-x

By:

Ghafari, Saber;
Gholipour, Alireza

Publication type:

Article

Impact sensitivity and the maximum heat of detonation.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2793-z

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2814-y

By:

Rad, Ali Shokuhi;
Zardoost, Mohammad Reza;
Abedini, Ehsan

Publication type:

Article

Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2812-0

By:

Yesylevskyy, S.;
Cardey, Bruno;
Kraszewski, S.;
Foley, Sarah;
Enescu, Mironel;
da Silva Jr., Antônio M.;
Dos Santos, Hélio F.;
Ramseyer, Christophe

Publication type:

Article

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2813-z

By:

Celeste, Ricardo;
Maringolo, Milena P.;
Comar Jr., Moacyr;
Viana, Rommel B.;
Guimarães, Amanda R.;
Haiduke, Roberto L. A.;
da Silva, Albérico B. F.

Publication type:

Article

A user-friendly web portal for analyzing conformational changes in structures of Mycobacterium tuberculosis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2799-6

By:

Hassan, Sameer;
Thangam, Manonanthini;
Vasudevan, Praveen;
Kumar, G. Ramesh;
Unni, Rahul;
Devi, P. K. Gayathri;
Hanna, Luke Elizabeth

Publication type:

Article

Does glimepiride alter the pharmacokinetics of sildenafil citrate in diabetic nephropathy animals: investigating mechanism of interaction by molecular modeling studies.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2823-x

By:

Tripathi, Alok Shiomurti;
Timiri, Ajay Kumar;
Mazumder, Papiya Mitra;
Chandewar, Anil

Publication type:

Article

DFT studies on the palladium-catalyzed dearomatization reaction between naphthalene allyl chloride and allyltributylstannane.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2802-2

By:

Wei Cao;
Dongxu Tian;
Dongxue Han

Publication type:

Article

"Dancing inside the ball": the structures and nonlinear optical properties of three Sc2S@C3v(8)-C82 isomers.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2803-1

By:

Feng-Wei Gao;
Ying Gao;
Li-Jie Wang;
Hong-Liang Xu;
Shi-Ling Sun;
Zhong-Min Su

Publication type:

Article

Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2810-2

By:

Hosseinnejad, Tayebeh;
Fattahi, Bahareh;
Heravi, Majid M.

Publication type:

Article

Computational insight into the structure–activity relationship of novel N-substituted phthalimides with gibberellin-like activity.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2817-8

By:

Dongling Li;
Shaoqing Du;
Weiming Tan;
Hongxia Duan

Publication type:

Article

Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 272, doi. 10.1007/s00894-015-2801-3

By:

Bhattacharjee, Rituparna;
Devi, Arpita;
Mishra, Seema

Publication type:

Article

Computational approaches to study the effects of small genomic variations.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2794-y

By:

Khafizov, Kamil;
Ivanov, Maxim;
Glazova, Olga;
Kovalenko, Sergei

Publication type:

Article

Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2789-8

By:

Kaczor, Agnieszka;
Targowska-Duda, Katarzyna;
Patel, Jayendra;
Laitinen, Tuomo;
Parkkari, Teija;
Adams, Yahaya;
Nevalainen, Tapio;
Poso, Antti

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 10

On the correction of calculated vibrational frequencies for the effects of the counterions — α,ω-diamine dihydrochlorides.

Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol — gasoline predicted by DFT method.

Periodic model of an LTA framework.

Molecular modeling of amorphous, non-woven polymer networks.

Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 2. Annulation with a pyrazole ring.

Trapping N<sub>5</sub> rings and N<sub>3</sub> chains on the outer surface of fullerene C<sub>60</sub>: a theoretical study.

Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds.

Charge transfer and first hyperpolarizability: cage-like radicals C<sub>59</sub>X and lithium encapsulated Li@C<sub>59</sub>X (X=B, N)

Understanding the roles of Lys33 and Arg45 in the binding-site stability of LjLTP10, an LTP related to drought stress in Lotus japonicus.

Protein folding optimization based on 3D off-lattice model via an improved artificial bee colony algorithm.

Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium.

Protein modeling and molecular dynamics simulation of SlWRKY4 protein cloned from drought tolerant tomato (Solanum habrochaites) line EC520061.

Combined 3D-QSAR, molecular docking, and molecular dynamics study of tacrine derivatives as potential acetylcholinesterase (AChE) inhibitors of Alzheimer’s disease.

Geometric description and electronic properties of the principal photosynthetic pigments of higher plants: a DFT study.

Simultaneous interactions of pyrimidine ring with BeF<sub>2</sub> and BF<sub>3</sub> in BeF<sub>2</sub>⋅⋅⋅X–Pyr⋅⋅⋅BF<sub>3</sub> complexes: non-cooperativity.

Impact sensitivity and the maximum heat of detonation.

First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations.

Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds.

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

A user-friendly web portal for analyzing conformational changes in structures of Mycobacterium tuberculosis.

Does glimepiride alter the pharmacokinetics of sildenafil citrate in diabetic nephropathy animals: investigating mechanism of interaction by molecular modeling studies.

DFT studies on the palladium-catalyzed dearomatization reaction between naphthalene allyl chloride and allyltributylstannane.

"Dancing inside the ball": the structures and nonlinear optical properties of three Sc<sub>2</sub>S@C<sub>3v</sub>(8)-C<sub>82</sub> isomers.

Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review.

Computational insight into the structure–activity relationship of novel N-substituted phthalimides with gibberellin-like activity.

Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma.

Computational approaches to study the effects of small genomic variations.

Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors.