Unique Thermodynamic Response of Tipranavir to Human Immunodeficiency Virus Type 1 Protease Drug Resistance Mutations von MUZAMMIL, S, ARMSTRONG, A. A, KANG, L. W, JAKALIAN, A, BONNEAU, P. R, SCHMELMER, V, AMZEL, L. M, FREIRE, E

Volltext

An Analysis of the Interactions between the Sem−5 SH3 Domain and Its Ligands Using Molecular Dynamics, Free Energy Calculations, and Sequence Analysis von Wang, Wei, Lim, Wendell A, Jakalian, Araz, Wang, Jian, Wang, Junmei, Luo, Ray, Bayly, Christopher I, Kollman, Peter A

Volltext

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation von Jakalian, Araz, Jack, David B., Bayly, Christopher I.

Volltext

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method von Jakalian, Araz, Bush, Bruce L., Jack, David B., Bayly, Christopher I.

Volltext

Development of Specific "Drug-Like Property" Rules for Carboxylate-Containing Oral Drug Candidates von Böcker, Alexander, Bonneau, Pierre R., Hucke, Oliver, Jakalian, Araz, Edwards, Paul J.

Volltext

A simulation of the phase transition in monolayer CO/NaCl(001) von Vu, N.-T., Jakalian, A., Jack, D. B.

Volltext

Binding Mode Determination of Benzimidazole Inhibitors of the Hepatitis C Virus RNA Polymerase by a Structure and Dynamics Strategy von LaPlante, Steven R., Jakalian, Araz, Aubry, Norman, Bousquet, Yves, Ferland, Jean-Marie, Gillard, James, Lefebvre, Sylvain, Poirier, Martin, Tsantrizos, Youla S., Kukolj, George, Beaulieu, Pierre L.

Volltext

The monolayer and multilayer structure of CO2/NaCl(001) von Hu, W., Saberi, M.-A., Jakalian, A., Jack, D. B.

Volltext

QUINAZOLINE BASED RESPIRATORY SYNCYTIAL VIRUS INHIBITORS von DUPLESSIS, MARTIN M, KUHN, CYRILLE C, HALMOS, TEDDY T, STURINO, CLAUDIO C, MORENCY, LOUIS L, DEROY, PATRICK P, DECOR, ANNE A, JAKALIAN, ARAZ A, BROCHU, CHRISTIAN C, GRAND-MAITRE, CHANTAL C, TREMBLAY, MARTIN M

Volltext bestellen

Revealing Atropisomer Axial Chirality in Drug Discovery von LaPlante, Steven R., Edwards, Paul J., Fader, Lee D., Jakalian, Araz, Hucke, Oliver

Volltext

Solvated Interaction Energy (SIE) for Scoring Protein−Ligand Binding Affinities. 1. Exploring the Parameter Space von Naïm, Marwen, Bhat, Sathesh, Rankin, Kathryn N, Dennis, Sheldon, Chowdhury, Shafinaz F, Siddiqi, Imran, Drabik, Piotr, Sulea, Traian, Bayly, Christopher I, Jakalian, Araz, Purisima, Enrico O

Volltext

Preclinical Profile of BI 224436, a Novel HIV-1 Non-Catalytic-Site Integrase Inhibitor von FENWICK, Craig, AMAD, Ma'an, FADER, Lee D, FAUCHER, Anne-Marie, GARNEAU, Michel, JAKALIAN, Araz, KAWAI, Stephen, LAMORTE, Louie, LAPLANTE, Steven, LAIBIN LUO, MASON, Steve, POUPART, Marc-André, BAILEY, Murray D, RIOUX, Nathalie, SCHROEDER, Patricia, SIMONEAU, Bruno, TREMBLAY, Sonia, TSANTRIZOS, Youla, WITVROUW, Myriam, YOAKIM, Christiane, BETHELL, Richard, BÖS, Michael, BONNEAU, Pierre, CORDINGLEY, Michael, COULOMBE, René, DUAN, Jianmin, EDWARDS, Paul

Volltext

Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity von LaPlante, Steven R., Forgione, Pat, Boucher, Colette, Coulombe, René, Gillard, James, Hucke, Oliver, Jakalian, Araz, Joly, Marc-André, Kukolj, George, Lemke, Christopher, McCollum, Robert, Titolo, Steve, Beaulieu, Pierre L., Stammers, Timothy

Volltext

Ligand Bioactive Conformation Plays a Critical Role in the Design of Drugs That Target the Hepatitis C Virus NS3 Protease von LaPlante, Steven R., Nar, Herbert, Lemke, Christopher T., Jakalian, Araz, Aubry, Norman, Kawai, Stephen H.

Volltext

Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma von Bronner, Sarah M., Merrick, Karl A., Murray, Jeremy, Salphati, Laurent, Moffat, John G., Pang, Jodie, Sneeringer, Christopher J., Dompe, Nicholas, Cyr, Patrick, Purkey, Hans, Boenig, Gladys de Leon, Li, Jun, Kolesnikov, Aleksandr, Larouche-Gauthier, Robin, Lai, Kwong Wah, Shen, Xiaoli, Aubert-Nicol, Samuel, Chen, Yi-Chen, Cheong, Jonathan, Crawford, James J., Hafner, Marc, Haghshenas, Pouyan, Jakalian, Araz, Leclerc, Jean-Philippe, Lim, Ngiap-Kie, O'Brien, Tom, Plise, Emile G., Shalan, Hadil, Sturino, Claudio, Wai, John, Xiao, Yang, Yin, Jianping, Zhao, Liang, Gould, Stephen, Olivero, Alan, Heffron, Timothy P.

Volltext

Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV‑1 von Fader, Lee D, Malenfant, Eric, Parisien, Mathieu, Carson, Rebekah, Bilodeau, François, Landry, Serge, Pesant, Marc, Brochu, Christian, Morin, Sébastien, Chabot, Catherine, Halmos, Ted, Bousquet, Yves, Bailey, Murray D, Kawai, Stephen H, Coulombe, René, LaPlante, Steven, Jakalian, Araz, Bhardwaj, Punit K, Wernic, Dominik, Schroeder, Patricia, Amad, Ma’an, Edwards, Paul, Garneau, Michel, Duan, Jianmin, Cordingley, Michael, Bethell, Richard, Mason, Stephen W, Bös, Michael, Bonneau, Pierre, Poupart, Marc-André, Faucher, Anne-Marie, Simoneau, Bruno, Fenwick, Craig, Yoakim, Christiane, Tsantrizos, Youla

Volltext

Conformation-Based Restrictions and Scaffold Replacements in the Design of Hepatitis C Virus Polymerase Inhibitors: Discovery of Deleobuvir (BI 207127) von LaPlante, Steven R., Bös, Michael, Brochu, Christian, Chabot, Catherine, Coulombe, René, Gillard, James R., Jakalian, Araz, Poirier, Martin, Rancourt, Jean, Stammers, Timothy, Thavonekham, Bounkham, Beaulieu, Pierre L., Kukolj, George, Tsantrizos, Youla S.

Volltext

Optimization of a Novel DEL Hit That Binds in the Cbl‑b SH2 Domain and Blocks Substrate Binding von Liang, Jun, Lambrecht, Michael J., Arenzana, Teresita L., Aubert-Nicol, Samuel, Bao, Linda, Broccatelli, Fabio, Cai, Jianping, Eidenschenk, Celine, Everett, Christine, Garner, Thomas, Gruber, Felix, Haghshenas, Pouyan, Huestis, Malcolm P., Hsu, Peter L., Kou, Ponien, Jakalian, Araz, Larouche-Gauthier, Robin, Leclerc, Jean-Philippe, Leung, Dennis H., Martin, Aaron, Murray, Jeremy, Prangley, Madeleine, Rutz, Sascha, Kakiuchi-Kiyota, Satoko, Satz, Alexander Lee, Skelton, Nicholas J., Steffek, Micah, Stoffler, Daniel, Sudhamsu, Jawahar, Tan, Sophia, Wang, Jian, Wang, Shouliang, Wang, Qiuyue, Wendorff, Timothy J., Wichert, Moreno, Yadav, Arun, Yu, Christine, Wang, Xiaojing

Volltext

Improved replicon cellular activity of non-nucleoside allosteric inhibitors of HCV NS5B polymerase: From benzimidazole to indole scaffolds von Beaulieu, Pierre L., Gillard, James, Bykowski, Darren, Brochu, Christian, Dansereau, Nathalie, Duceppe, Jean-Simon, Haché, Bruno, Jakalian, Araz, Lagacé, Lisette, LaPlante, Steven, McKercher, Ginette, Moreau, Elaine, Perreault, Stéphane, Stammers, Timothy, Thauvette, Louise, Warrington, Jeff, Kukolj, George

Volltext

Investigation on the role of the tetrazole in the binding of thiotetrazolylacetanilides with HIV-1 wild type and K103N/Y181C double mutant reverse transcriptases von Gagnon, Alexandre, Landry, Serge, Coulombe, René, Jakalian, Araz, Guse, Ingrid, Thavonekham, Bounkham, Bonneau, Pierre R., Yoakim, Christiane, Simoneau, Bruno

Volltext