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Refinado por: assunto: Computer Science remover
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Multiple grid arrangement improves ligand docking with unknown binding sites: Application to the inverse docking problem
Multiple grid arrangement improves ligand docking with unknown binding sites: Application to the inverse docking problem
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Multiple grid arrangement improves ligand docking with unknown binding sites: Application to the inverse docking problem

Ban, Tomohiro ; Ohue, Masahito ; Akiyama, Yutaka

Computational biology and chemistry, 2018-04, Vol.73, p.139-146 [Periódico revisado por pares]

England: Elsevier Ltd

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2
Structural insight into locked nucleic acid based novel antisense modifications: A DFT calculations at monomer and MD simulations at oligomer level
Structural insight into locked nucleic acid based novel antisense modifications: A DFT calculations at monomer and MD simulations at oligomer level
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Structural insight into locked nucleic acid based novel antisense modifications: A DFT calculations at monomer and MD simulations at oligomer level

Uppuladinne, Mallikarjunachari V.N. ; Dowerah, Dikshita ; Sonavane, Uddhavesh B. ; Ray, Suvendra Kumar ; Deka, Ramesh C. ; Joshi, Rajendra R.

Journal of molecular graphics & modelling, 2021-09, Vol.107, p.107945-107945, Article 107945 [Periódico revisado por pares]

Elsevier Inc

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3
Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-β-D-glucopyranoside obtained from Clitoria guianensis
Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-β-D-glucopyranoside obtained from Clitoria guianensis
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Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-β-D-glucopyranoside obtained from Clitoria guianensis

Cruz, Állefe Barbosa ; Ciribelli, Nicolas Nascimento ; Cunha, Camila Luiza ; Nascimento, Isabele Rodrigues ; Holzbach, Juliana Cristina ; Pereira, Douglas Henrique

Journal of molecular modeling, 2023-03, Vol.29 (3), p.77-77, Article 77 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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4
PSOVina: The hybrid particle swarm optimization algorithm for protein–ligand docking
PSOVina: The hybrid particle swarm optimization algorithm for protein–ligand docking
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PSOVina: The hybrid particle swarm optimization algorithm for protein–ligand docking

Ng, Marcus C. K ; Fong, Simon ; Siu, Shirley W. I

Journal of bioinformatics and computational biology, 2015-06, Vol.13 (3), p.1541007-1-1541007-18 [Periódico revisado por pares]

Singapore: World Scientific Publishing Co. Pte., Ltd

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5
Conformational and NBO studies of serotonin as a radical scavenger. Changes induced by the OH group
Conformational and NBO studies of serotonin as a radical scavenger. Changes induced by the OH group
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Conformational and NBO studies of serotonin as a radical scavenger. Changes induced by the OH group

Lobayan, Rosana M. ; Schmit, María Celia Pérez

Journal of molecular graphics & modelling, 2018-03, Vol.80, p.224-237 [Periódico revisado por pares]

United States: Elsevier Inc

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6
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?
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Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

Gürsoy, Oya ; Smieško, Martin

Journal of cheminformatics, 2017-05, Vol.9 (1), p.29-29, Article 29 [Periódico revisado por pares]

Cham: Springer International Publishing

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7
Probabilistic Search and Energy Guidance for Biased Decoy Sampling in Ab Initio Protein Structure Prediction
Probabilistic Search and Energy Guidance for Biased Decoy Sampling in Ab Initio Protein Structure Prediction
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Probabilistic Search and Energy Guidance for Biased Decoy Sampling in Ab Initio Protein Structure Prediction

Molloy, Kevin ; Saleh, Sameh ; Shehu, Amarda

IEEE/ACM transactions on computational biology and bioinformatics, 2013-09, Vol.10 (5), p.1162-1175 [Periódico revisado por pares]

United States: IEEE

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8
Conformational Study of the Structure of dibenzo-18-crown-6. Comparison with 18-crown-6
Conformational Study of the Structure of dibenzo-18-crown-6. Comparison with 18-crown-6
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Conformational Study of the Structure of dibenzo-18-crown-6. Comparison with 18-crown-6

Al-Jallal, Nada A ; El-Azhary, Adel. A.

Journal of molecular graphics & modelling, 2017-08, Vol.75, p.49-54 [Periódico revisado por pares]

United States: Elsevier Inc

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9
Geometric algorithms for the conformational analysis of long protein loops
Geometric algorithms for the conformational analysis of long protein loops
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Geometric algorithms for the conformational analysis of long protein loops

Cortés, J. ; Siméon, T. ; Remaud-Siméon, M. ; Tran, V.

Journal of computational chemistry, 2004-05, Vol.25 (7), p.956-967 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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10
Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment
Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment
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Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment

Bentz, Erika N. ; Pomilio, Alicia B. ; Lobayan, Rosana M.

Journal of molecular modeling, 2014-12, Vol.20 (12), p.2522-2522, Article 2522 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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