Lingle Wang

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 30

Top Topics

Molecular Dynamics Simulations

Protein Protein

Top Venues

Journal of chemical theory and computation

Journal of chemical information and modeling

bioRxiv : the preprint server for biology

Journal of medicinal chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Jared M Sampson, Daniel A Cannon, Jianxin Duan, Jordan C K Epstein, Alina P Sergeeva, Phinikoula S Katsamba, Seetha M Mannepalli, Fabiana A Bahna, Hélène Adihou, Stéphanie M Guéret, Ranganath Gopalakrishnan, Stefan Geschwindner, D Gareth Rees, Anna Sigurdardottir, Trevor Wilkinson, Roger B Dodd, Leonardo De Maria, Juan Carlos Mobarec, Lawrence Shapiro, Barry Honig, Andrew Buchanan, Richard A Friesner, Lingle Wang
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations. bioRxiv : the preprint server for biology (2024)
Jared M Sampson, Daniel A Cannon, Jianxin Duan, Jordan C K Epstein, Alina P Sergeeva, Phinikoula S Katsamba, Seetha M Mannepalli, Fabiana A Bahna, Hélène Adihou, Stéphanie M Guéret, Ranganath Gopalakrishnan, Stefan Geschwindner, D Gareth Rees, Anna Sigurdardottir, Trevor Wilkinson, Roger B Dodd, Leonardo De Maria, Juan Carlos Mobarec, Lawrence Shapiro, Barry Honig, Andrew Buchanan, Richard A Friesner, Lingle Wang
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations. bioRxiv : the preprint server for biology (2024)
Jared M Sampson, Daniel A Cannon, Jianxin Duan, Jordan C K Epstein, Alina P Sergeeva, Phinikoula S Katsamba, Seetha M Mannepalli, Fabiana A Bahna, Hélène Adihou, Stéphanie M Guéret, Ranganath Gopalakrishnan, Stefan Geschwindner, D Gareth Rees, Anna Sigurdardottir, Trevor Wilkinson, Roger B Dodd, Leonardo De Maria, Juan Carlos Mobarec, Lawrence Shapiro, Barry Honig, Andrew Buchanan, Richard A Friesner, Lingle Wang
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations. bioRxiv : the preprint server for biology (2024)
Jared M Sampson, Daniel A Cannon, Jianxin Duan, Jordan C K Epstein, Alina P Sergeeva, Phinikoula S Katsamba, Seetha M Mannepalli, Fabiana A Bahna, Hélène Adihou, Stéphanie M Guéret, Ranganath Gopalakrishnan, Stefan Geschwindner, D Gareth Rees, Anna Sigurdardottir, Trevor Wilkinson, Roger B Dodd, Leonardo De Maria, Juan Carlos Mobarec, Lawrence Shapiro, Barry Honig, Andrew Buchanan, Richard A Friesner, Lingle Wang
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations. bioRxiv : the preprint server for biology (2024)
Wei Chen, Di Cui, Steven V Jerome, Mayako Michino, Eelke B Lenselink, David J Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A Friesner, Lingle Wang
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of chemical information and modeling (2023)
Richard S Hong, Ana V Rojas, Rajni Miglani Bhardwaj, Lingle Wang, Alessandra Mattei, Nathan S Abraham, Kevin P Cusack, M Olivia Pierce, Sayan Mondal, Nada Mehio, Shailendra Bordawekar, Philip R Kym, Robert Abel, Ahmad Y Sheikh
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions. Journal of medicinal chemistry (2023)
Mikolai Fajer, Ken Borrelli, Robert Abel, Lingle Wang
Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design. Journal of chemical theory and computation (2023)
Gregory A Ross, Chao Lu, Guido Scarabelli, Steven K Albanese, Evelyne Houang, Robert Abel, Edward D Harder, Lingle Wang
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations. Communications chemistry 6 (1) (2023)
Wei Chen, Di Cui, Steven V Jerome, Mayako Michino, Eelke B Lenselink, David J Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A Friesner, Lingle Wang
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of chemical information and modeling 63 (10) (2023)
Martin Vögele, Bin W Zhang, Jonas Kaindl, Lingle Wang
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding? Journal of chemical theory and computation (2023)
Wei Chen, Di Cui, Steven V Jerome, Mayako Michino, Eelke B Lenselink, David J Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A Friesner, Lingle Wang
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of chemical information and modeling 63 (10) (2023)
Gary John Tresadern, Kanaka Tatikola, Javier Cabrera, Lingle Wang, Robert Abel, Herman W T van Vlijmen, Helena Geys
The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. Journal of chemical information and modeling 62 (3) (2022)
Dilek Coskun, Wei Chen, Anthony J Clark, Chao Lu, Edward D Harder, Lingle Wang, Richard A Friesner, Edward B Miller
Reliable and Accurate Prediction of Single-Residue p K a Values through Free Energy Perturbation Calculations. Journal of chemical theory and computation (2022)
Chao Lu, Chuanjie Wu, Delaram Ghoreishi, Wei Chen, Lingle Wang, Wolfgang Damm, Gregory A Ross, Markus K Dahlgren, Ellery Russell, Christopher D Von Bargen, Robert Abel, Richard A Friesner, Edward D Harder
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space. Journal of chemical theory and computation 17 (7) (2021)
Richard S Hong, Alessandra Mattei, Ahmad Y Sheikh, Rajni Miglani Bhardwaj, Michael A Bellucci, Keith F McDaniel, M Olivia Pierce, Guangxu Sun, Sizhu Li, Lingle Wang, Sayan Mondal, Jianguo Ji, Thomas B Borchardt
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series. Journal of chemical information and modeling 61 (3) (2021)
Gregory A Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward D Harder, Robert Abel, Lingle Wang
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo. Journal of chemical theory and computation 16 (10) (2020)
Steven K Albanese, John D Chodera, Andrea Volkamer, Simon Keng, Robert Abel, Lingle Wang
Is Structure-Based Drug Design Ready for Selectivity Optimization? Journal of chemical information and modeling 60 (12) (2020)
Steven Dajnowicz, Delaram Ghoreishi, Kalyan Modugula, Wolfgang Damm, Edward D Harder, Robert Abel, Lingle Wang, Haoyu S Yu
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials. Journal of chemical theory and computation 16 (11) (2020)
Haoyu S Yu, Kalyan Modugula, Osamu Ichihara, Kimberly Kramschuster, Simon Keng, Robert Abel, Lingle Wang
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes. Journal of chemical theory and computation 17 (1) (2020)
Janet L Paulsen, Haoyu S Yu, Dan Sindhikara, Lingle Wang, Todd Appleby, Armando G Villaseñor, Uli Schmitz, Devleena Shivakumar
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. Journal of chemical information and modeling 60 (7) (2020)
Katarina Roos, Chuanjie Wu, Wolfgang Damm, Mark Reboul, James M Stevenson, Chao Lu, Markus K Dahlgren, Sayan Mondal, Wei Chen, Lingle Wang, Robert Abel, Richard A Friesner, Edward D Harder
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules. Journal of chemical theory and computation 15 (3) (2019)
Cesar de Oliveira, Haoyu S Yu, Wei Chen, Robert Abel, Lingle Wang
Correction to "Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States". Journal of chemical theory and computation 15 (10) (2019)
Haoyu S Yu, Cen Gao, Dmitry Lupyan, Yujie Wu, Takayuki Kimura, Chuanjie Wu, Leif Jacobson, Edward D Harder, Robert Abel, Lingle Wang
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics. Journal of chemical information and modeling 59 (9) (2019)
Peng He, Bin W Zhang, Shima Arasteh, Lingle Wang, Robert Abel, Ronald M Levy
Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates. The journal of physical chemistry letters 9 (15) (2018)
Wei Chen, Yuqing Deng, Ellery Russell, Yujie Wu, Robert Abel, Lingle Wang
Accurate Calculation of Relative Binding Free Energies between Ligands with Different Net Charges. Journal of chemical theory and computation 14 (12) (2018)
César de Oliveira, Haoyu S Yu, Wei Chen, Robert Abel, Lingle Wang
Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States. Journal of chemical theory and computation 15 (1) (2018)
Haoyu S Yu, Yuqing Deng, Yujie Wu, Dan Sindhikara, Amy R Rask, Takayuki Kimura, Robert Abel, Lingle Wang
Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets. Journal of chemical theory and computation 13 (12) (2017)
Bernd Kuhn, Michal Tichý, Lingle Wang, Shaughnessy Robinson, Rainer E Martin, Andreas Kuglstatter, Jörg Benz, Maude Giroud, Tanja Schirmeister, Robert Abel, François Diederich, Jérôme Hert
Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. Journal of medicinal chemistry 60 (6) (2017)
Robert Abel, Lingle Wang, Edward D Harder, B J Berne, Richard A Friesner
Advancing Drug Discovery through Enhanced Free Energy Calculations. Accounts of chemical research 50 (7) (2017)
Lingle Wang, Yuqing Deng, Yujie Wu, Byungchan Kim, David N LeBard, Dan Wandschneider, Mike Beachy, Richard A Friesner, Robert Abel
Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery. Journal of chemical theory and computation 13 (1) (2016)