Bio
We haven't found any bio for you yet.
Researcher Links
Loading links...
Publications by Type
Loading publications…
The last 5 uploaded publications
The need to implement FAIR principles in biomolecular simulations
Rommie E. Amaro, Johan Åqvist, İvet Bahar, Federica Battistini, Adam Bellaiche, Daniel Beltrán, Philip C. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce, Giovanni Bussi, Paolo Carloni, David A. Case, Andrea Cavalli, Chia‐en A. Chang, Thomas E. Cheatham, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, G. Andrés Cisneros, Cecilia Clementi, Rosana Collepardo‐Guevara, Peter V. Coveney, Roberto Covino, T. Daniel Crawford, Matteo Dal Peraro, Bert L. de Groot, Lucie Delemotte, Marco De Vivo, Jonathan W. Essex, Franca Fraternali, Jiali Gao, Josep Lluis Gelpí, Francesco Luigi Gervasio, Fernando D. González‐Nilo, Helmut Grubmüller, Marina Guenza, Horacio V. Guzman, Sarah Harris, Teresa Head‐Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias‐Fernández, Jan H. Jensen, Shantenu Jha, Wanting Jiao, William L. Jorgensen, Shina Caroline Lynn Kamerlin, Syma Khalid, Charles A. Laughton, Michael Levitt, Vittorio Limongelli, Erik Lindahl, Kresten Lindorff‐Larsen, Sharon M. Loverde, Magnus Lundborg, Yun Luo, F. Javier Luque, Charlotte I. Lynch, Alexander D. MacKerell, Alessandra Magistrato, Siewert J. Marrink, Hugh Martin, J. Andrew McCammon, Kenneth M. Merz, Vicent Moliner, Adrian J. Mulholland, Sohail Murad, Athi N. Naganathan, Shikha Nangia, Frank Noé, Agnes Noy, Julianna Oláh, Megan L. O’Mara, Mary Jo Ondrechen, José N. Onuchic, Alexey V. Onufriev, Sílvia Osuna, Giulia Palermo, Anna R. Panchenko, Sergio Pantano, Carol A. Parish, Michele Parrinello, Alberto Pérez, Tomas Perez-Acle, Juan R. Perilla, B. Montgomery Pettitt, Adriana Pietropaolo, Jean‐Philip Piquemal, Adolfo B. Poma, Matej Praprotnik, Maria J. Ramos, Pengyu Ren, Nathalie Reuter, Adrián E. Roitberg, Edina Rosta (2025). The need to implement FAIR principles in biomolecular simulations. Nature Methods, DOI: 10.1038/s41592-025-02635-0.
Article383 days agoComparison of 6‐31G*‐based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules
Modesto Orozco, William L. Jorgensen, F. Javier Luque (1993). Comparison of 6‐31G*‐based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. Journal of Computational Chemistry, 14(12), pp. 1498-1503, DOI: 10.1002/jcc.540141212.
Article383 days agoStructure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV-1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies
Boshi Huang, Tiziana Ginex, F. Javier Luque, Xiangyi Jiang, Ping Gao, Jian Zhang, Dongwei Kang, Dirk Daelemans, De Clercq Erik, Christophe Pannecouque, Peng Zhan, Xinyong Liu (2021). Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV-1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies. , 64(18), DOI: https://doi.org/10.1021/acs.jmedchem.1c00987.
Article64 days agoIdentification of Dihydrofuro[3,4-<i>d</i>]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties
Dongwei Kang, Heng Zhang, Zhao Wang, Tong Zhao, Tiziana Ginex, F. Javier Luque, Yang Yang, Gaochan Wu, Da Feng, Fenju Wei, Jian Zhang, De Clercq Erik, Christophe Pannecouque, Chin Ho Chen, Kuo‐Hsiung Lee, N. Arul Murugan, Thomas A. Steitz, Peng Zhan, Xinyong Liu (2019). Identification of Dihydrofuro[3,4-<i>d</i>]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties. , 62(3), DOI: https://doi.org/10.1021/acs.jmedchem.8b01656.
Article64 days agoExploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubility and Favorable Safety Profiles
Boshi Huang, Wen‐Ming Chen, Tong Zhao, Zhenyu Li, Xiangyi Jiang, Tiziana Ginex, David Vı́lchez, F. Javier Luque, Dongwei Kang, Ping Gao, Jian Zhang, Ye Tian, Dirk Daelemans, De Clercq Erik, Christophe Pannecouque, Peng Zhan, Xinyong Liu (2019). Exploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubility and Favorable Safety Profiles. , 62(4), DOI: https://doi.org/10.1021/acs.jmedchem.8b01729.
Article64 days ago