Search Result "implicit solvent methods"


The Repurposing of Old Drugs or Unsuccessful Lead Compounds by in Silico Approaches: New Advances and Perspectives

Journal: Current Topics in Medicinal Chemistry
Volume: 16 Issue: 19 Year: 2016 Page: 2088-2106
Author(s): Annamaria Martorana,Ugo Perricone,Antonino Lauria

Common and Distinct Interactions of Chemical Inhibitors with Cytochrome P450 CYP1A2, CYP2A6 and CYP2B6 Enzymes

Journal: Drug Metabolism Letters
Volume: 10 Issue: 1 Year: 2016 Page: 56-64
Author(s): Hannu Raunio,Risto O. Juvonen,Antti Poso,Maija Lahtela-Kakkonen,Minna Rahnasto-Rilla

A Brief Survey of State-of-the-Art BioSAXS

Journal: Protein & Peptide Letters
Volume: 23 Issue: 3 Year: 2016 Page: 217-231
Author(s): Thomas Bizien,Dominique Durand,Pierre Roblina,Aurélien Thureau,Patrice Vachette,Javier Pérez

Designing and structure evaluation of multi-epitope vaccine against ETEC and EHEC, an in silico approach

Journal: Protein & Peptide Letters
Volume: 23 Issue: 1 Year: 2016 Page: 33-42
Author(s): Fatemeh S. jeshvaghani, Ahmad K. Rahjerdi, Jafar Amani, Iman Rad, Mahyat Jafari, Ali H. Salmanian

Mechanism of Lipid Binding of Human Apolipoprotein E3 by Hydrogen/Deuterium Exchange/Mass Spectrometry and Fluorescence Polarization

Journal: Protein & Peptide Letters
Volume: 23 Issue: 4 Year: 2016 Page: 404-413
Author(s): Charina S. Fabilane, Patricia N. Nguyen, Roy V. Hernandez, Sasidhar Nirudodhi, Mai Duong, Claudia S. Maier, Vasanthy Narayanaswami

Shining Light on an mGlu5 Photoswitchable NAM: A Theoretical Perspective

Journal: Current Neuropharmacology
Volume: 14 Issue: 5 Year: 2016 Page: 441-454
Author(s): James A.R. Dalton,Isaias Lans,Xavier Rovira,Fanny Malhaire,Xavier Gómez-Santacana,Silvia Pittolo,Pau Gorostiza,Amadeu Llebaria,Cyril Goudet,Jean-Philippe Pin,Jesús Giraldo

Pentameric models as alternative molecular targets for the design of new antiaggregant agents

Journal: Current Protein & Peptide Science
Volume: 17 Issue: 2 Year: 2016 Page: 156-168
Author(s): Exequiel E. Barrera Guisasola,Lucas J. Gutierrez,Sebastián A. Andujar,Emilio Angelina,Ana M. Rodríguez,Ricardo D. Enriz

Leveraging NMR and X-ray Data of the Free Ligands to Build Better Drugs Targeting Angiotensin II Type 1 G-Protein Coupled Receptor

Journal: Current Medicinal Chemistry
Volume: 23 Issue: 1 Year: 2016 Page: 36-59
Author(s): Tahsin F. Kellici,Dimitrios Ntountaniotis,Eftichia Kritsi,Maria Zervou,Panagiotis Zoumpoulakis,Constantinos Potamitis,Serdar Durdagi,Ramin Ekhteiari Salmas,Gizem Ergun,Ebru Gokdemir,Maria Halabalaki,Ioannis P. Gerothanassis,George Liapakis,Andreas Tzakos,Thomas Mavromoustakos

Peroxidase Activity of Organic Selenides: Mechanistic Insights from Quantum Chemistry

Journal: Current Organic Chemistry
Volume: 20 Issue: 2 Year: 2016 Page: 189-197
Author(s): Lando P. Wolters,Laura Orian

Substituted 1,2,4-oxodiazoles as Potent Inhibitors of Human 11β - hydroxysteroid Dehydrogenase Type 1 (11β-HSD1): Virtual Screening and Docking Results

Journal: Letters in Drug Design & Discovery
Volume: 13 Issue: 3 Year: 2016 Page: 226-233
Author(s): Dmitry V. Ziolkovskiy,Victoria V. Lipson,Anastasia D. Nikitina,Valentin A. Chebanov

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