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Maikel Izquierdo, De Lin, Sandra O’Neill, Lauren A. Webster, Christy Paterson, John Thomas, Mirtha Elisa Aguado, Enrique Colina Araújo, Daniel Alpízar-Pedraza, Halimatu Joji, Lorna MacLean, Anthony Hope, David W. Gray, Martin Zoltner, Mark C. Field, Jorge González-Bacerio, Manu De Rycker

Alexandra Andersson, Sara Linse, Emma Sparr, Marco Fornasier, Peter Jönsson

Alia Mejri, Nicolas Arroyo, Guillaume Herlem, John Palmeri, Manoel Manghi, François Henn, Fabien Picaud

Saad Raza, Troy H. Sievertsen, Sakiko Okumoto, Josh V. Vermaas

Jieting Wu, Jin Lv, Lei Zhao, Ruofan Zhao, Tian Gao, Qi Xu, Dongbo Liu, Qiqi Yu, Fang Ma

Alia Mejri, Kamel Mazouzi, Guillaume Herlem, Fabien Picaud, Theo Hennequin, John Palmeri, Manoel Manghi

Peter K. Walhout, Zhe He, Bercem Dutagaci, Grzegorz Nawrocki, Michael Feig

Alice J. Hutchinson, Juan F. Torres, Ben Corry

Munazzah Tasleem, Abdulwahed Alrehaily, Tahani M. Almeleebia, Mohammad Y. Alshahrani, Irfan Ahmad, Mohammed Asiri, Nadiyah M. Alabdallah, Mohd Saeed

Satyavani Kaliamurthi, Gurudeeban Selvaraj, Chandrabose Selvaraj, Sanjeev Kumar Singh, Dong-Qing Wei, Gilles H. Peslherbe

Archita Maiti, Snehasis Daschakraborty

Alia Mejri, Bahoueddine Tangour, Guillaume Herlem, Fabien Picaud

Weiam Daear, Robyn Mundle, Kevin Sule, Elmar J Prenner

Leonardo Bruno Assis Oliveira, Guilherme Colherinhas

Andreas Krämer, An Ghysels, Eric Wang, Richard M. Venable, Jeffery B. Klauda, Bernard R. Brooks, Richard W. Pastor

Weizhong Zheng, Wei Huang, Zhongchen Song, Zisheng Tang, Weizhen Sun

Charlotte I. Lynch, Shanlin Rao, Mark S. P. Sansom

Paola Ruiz Puentes, María C. Henao, Carlos E. Torres, Saúl C. Gómez, Laura A. Gómez, Juan C. Burgos, Pablo Arbeláez, Johann F. Osma, Carolina Muñoz-Camargo, Luis H. Reyes, Juan C. Cruz

Shae-Lynn J. Lahey, Tu Nguyen Thien Phuc, Christopher N. Rowley

Shakkira Erimban, Snehasis Daschakraborty

Andreas Krämer, Frank C. Pickard, Jing Huang, Richard M. Venable, Andrew C. Simmonett, Dirk Reith, Karl N. Kirschner, Richard W. Pastor, Bernard R. Brooks

An Ghysels, Andreas Krämer, Richard M. Venable, Walter E. Teague, Edward Lyman, Klaus Gawrisch, Richard W. Pastor

Richard M. Venable, Andreas Krämer, Richard W. Pastor

2024	Identification of a potent and selective LAPTc inhibitor by RapidFire-Mass Spectrometry, with antichagasic activity PLOS Neglected Tropical Diseases Maikel Izquierdo, De Lin, Sandra O’Neill, Lauren A. Webster, Christy Paterson, John Thomas, Mirtha Elisa Aguado, Enrique Colina Araújo, Daniel Alpízar-Pedraza, Halimatu Joji, Lorna MacLean, Anthony Hope, David W. Gray, Martin Zoltner, Mark C. Field, Jorge González-Bacerio, Manu De Rycker
2024	The density of anionic lipids modulates the adsorption of α-Synuclein onto lipid membranes Biophysical Chemistry Alexandra Andersson, Sara Linse, Emma Sparr, Marco Fornasier, Peter Jönsson
2024	Impact of Single-Walled Carbon Nanotube Functionalization on Ion and Water Molecule Transport at the Nanoscale Nanomaterials Alia Mejri, Nicolas Arroyo, Guillaume Herlem, John Palmeri, Manoel Manghi, François Henn, Fabien Picaud
2024	Passive permeability controls synthesis for the allelochemical sorgoleone in sorghum root exudate Phytochemistry Saad Raza, Troy H. Sievertsen, Sakiko Okumoto, Josh V. Vermaas
2023	Exploring the role of microbial proteins in controlling environmental pollutants based on molecular simulation Science of The Total Environment Jieting Wu, Jin Lv, Lei Zhao, Ruofan Zhao, Tian Gao, Qi Xu, Dongbo Liu, Qiqi Yu, Fang Ma
2022	Molecular dynamics investigations of ionic conductance at the nanoscale: Role of the water model and geometric parameters Journal of Molecular Liquids Alia Mejri, Kamel Mazouzi, Guillaume Herlem, Fabien Picaud, Theo Hennequin, John Palmeri, Manoel Manghi
2022	Molecular Dynamics Simulations of Rhodamine B Zwitterion Diffusion in Polyelectrolyte Solutions The Journal of Physical Chemistry B Peter K. Walhout, Zhe He, Bercem Dutagaci, Grzegorz Nawrocki, Michael Feig
2022	Modeling thermodiffusion in aqueous sodium chloride solutions—Which water model is best? The Journal of Chemical Physics Alice J. Hutchinson, Juan F. Torres, Ben Corry
2021	Investigation of Antidepressant Properties of Yohimbine by Employing Structure-Based Computational Assessments Current Issues in Molecular Biology Munazzah Tasleem, Abdulwahed Alrehaily, Tahani M. Almeleebia, Mohammad Y. Alshahrani, Irfan Ahmad, Mohammed Asiri, Nadiyah M. Alabdallah, Mohd Saeed
2021	Structure-Based Virtual Screening Reveals Ibrutinib and Zanubrutinib as Potential Repurposed Drugs against COVID-19 International Journal of Molecular Sciences Satyavani Kaliamurthi, Gurudeeban Selvaraj, Chandrabose Selvaraj, Sanjeev Kumar Singh, Dong-Qing Wei, Gilles H. Peslherbe
2021	Effect of TMAO on the Structure and Phase Transition of Lipid Membranes: Potential Role of TMAO in Stabilizing Cell Membranes under Osmotic Stress The Journal of Physical Chemistry B Archita Maiti, Snehasis Daschakraborty
2021	Confinement of the antitumoral drug cisplatin inside edge-functionalized carbon nanotubes and its release near lipid membrane The European Physical Journal D Alia Mejri, Bahoueddine Tangour, Guillaume Herlem, Fabien Picaud
2021	The degree and position of phosphorylation determine the impact of toxic and trace metals on phosphoinositide containing model membranes BBA Advances Weiam Daear, Robyn Mundle, Kevin Sule, Elmar J Prenner
2020	Can CHARMM36 atomic charges described correctly the interaction between amino acid and water molecules by molecular dynamics simulations? Journal of Molecular Liquids Leonardo Bruno Assis Oliveira, Guilherme Colherinhas
2020	Membrane permeability of small molecules from unbiased molecular dynamics simulations The Journal of Chemical Physics Andreas Krämer, An Ghysels, Eric Wang, Richard M. Venable, Jeffery B. Klauda, Bernard R. Brooks, Richard W. Pastor
2020	Insight into the structure-antibacterial activity of amino cation-based and acetate anion-based ionic liquids from computational interactions with the POPC phospholipid bilayer Physical Chemistry Chemical Physics Weizhong Zheng, Wei Huang, Zhongchen Song, Zisheng Tang, Weizhen Sun
2020	Water in Nanopores and Biological Channels: A Molecular Simulation Perspective Chemical Reviews Charlotte I. Lynch, Shanlin Rao, Mark S. P. Sansom
2020	Design, Screening, and Testing of Non-Rational Peptide Libraries with Antimicrobial Activity: In Silico and Experimental Approaches Antibiotics Paola Ruiz Puentes, María C. Henao, Carlos E. Torres, Saúl C. Gómez, Laura A. Gómez, Juan C. Burgos, Pablo Arbeláez, Johann F. Osma, Carolina Muñoz-Camargo, Luis H. Reyes, Juan C. Cruz
2020	Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments Journal of Chemical Information and Modeling Shae-Lynn J. Lahey, Tu Nguyen Thien Phuc, Christopher N. Rowley
2019	Compatibility of advanced water models with a united atom model of lipid in lipid bilayer simulation The Journal of Chemical Physics Shakkira Erimban, Snehasis Daschakraborty
2019	Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects Journal of Chemical Theory and Computation Andreas Krämer, Frank C. Pickard, Jing Huang, Richard M. Venable, Andrew C. Simmonett, Dirk Reith, Karl N. Kirschner, Richard W. Pastor, Bernard R. Brooks
2019	Permeability of membranes in the liquid ordered and liquid disordered phases Nature Communications An Ghysels, Andreas Krämer, Richard M. Venable, Walter E. Teague, Edward Lyman, Klaus Gawrisch, Richard W. Pastor
2019	Molecular Dynamics Simulations of Membrane Permeability Chemical Reviews Richard M. Venable, Andreas Krämer, Richard W. Pastor

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