OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Lu, Chao, Wu, Chuanjie, Ghoreishi, Delaram, Chen, Wei, Wang, Lingle, Damm, Wolfgang, Ross, Gregory A, Dahlgren, Markus K, Russell, Ellery, Von Bargen, Christopher D, Abel, Robert, Friesner, Richard A, Harder, Edward D
Published in Journal of chemical theory and computation (13.07.2021)
Published in Journal of chemical theory and computation (13.07.2021)
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Journal Article
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Roos, Katarina, Wu, Chuanjie, Damm, Wolfgang, Reboul, Mark, Stevenson, James M, Lu, Chao, Dahlgren, Markus K, Mondal, Sayan, Chen, Wei, Wang, Lingle, Abel, Robert, Friesner, Richard A, Harder, Edward D
Published in Journal of chemical theory and computation (12.03.2019)
Published in Journal of chemical theory and computation (12.03.2019)
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Journal Article
Advancing Drug Discovery through Enhanced Free Energy Calculations
Abel, Robert, Wang, Lingle, Harder, Edward D, Berne, B. J, Friesner, Richard A
Published in Accounts of chemical research (18.07.2017)
Published in Accounts of chemical research (18.07.2017)
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Journal Article
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
Harder, Edward, Damm, Wolfgang, Maple, Jon, Wu, Chuanjie, Reboul, Mark, Xiang, Jin Yu, Wang, Lingle, Lupyan, Dmitry, Dahlgren, Markus K, Knight, Jennifer L, Kaus, Joseph W, Cerutti, David S, Krilov, Goran, Jorgensen, William L, Abel, Robert, Friesner, Richard A
Published in Journal of chemical theory and computation (12.01.2016)
Published in Journal of chemical theory and computation (12.01.2016)
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Journal Article
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Wang, Lingle, Wu, Yujie, Deng, Yuqing, Kim, Byungchan, Pierce, Levi, Krilov, Goran, Lupyan, Dmitry, Robinson, Shaughnessy, Dahlgren, Markus K, Greenwood, Jeremy, Romero, Donna L, Masse, Craig, Knight, Jennifer L, Steinbrecher, Thomas, Beuming, Thijs, Damm, Wolfgang, Harder, Ed, Sherman, Woody, Brewer, Mark, Wester, Ron, Murcko, Mark, Frye, Leah, Farid, Ramy, Lin, Teng, Mobley, David L, Jorgensen, William L, Berne, Bruce J, Friesner, Richard A, Abel, Robert
Published in Journal of the American Chemical Society (25.02.2015)
Published in Journal of the American Chemical Society (25.02.2015)
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A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated Vγ9Vδ2 T Cell Activation
Yang, Yunyun, Li, Liping, Yuan, Linjie, Zhou, Xiaoying, Duan, Jianxin, Xiao, Hongying, Cai, Ningning, Han, Shuai, Ma, Xianqiang, Liu, Weidong, Chen, Chun-Chi, Wang, Lingle, Li, Xin, Chen, Jiahuan, Kang, Ning, Chen, Jing, Shen, Zhixun, Malwal, Satish R., Liu, Wanli, Shi, Yan, Oldfield, Eric, Guo, Rey-Ting, Zhang, Yonghui
Published in Immunity (Cambridge, Mass.) (16.04.2019)
Published in Immunity (Cambridge, Mass.) (16.04.2019)
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Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability—Large-Scale Validation of MD-Based Relative Free Energy Calculations
Steinbrecher, Thomas, Zhu, Chongkai, Wang, Lingle, Abel, Robert, Negron, Christopher, Pearlman, David, Feyfant, Eric, Duan, Jianxin, Sherman, Woody
Published in Journal of molecular biology (07.04.2017)
Published in Journal of molecular biology (07.04.2017)
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Journal Article
Ligand binding to protein-binding pockets with wet and dry regions
Wang, Lingle, Berne, B. J., Friesner, R. A.
Published in Proceedings of the National Academy of Sciences - PNAS (25.01.2011)
Published in Proceedings of the National Academy of Sciences - PNAS (25.01.2011)
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Journal Article
Accurate Binding Free Energy Predictions in Fragment Optimization
Steinbrecher, Thomas B, Dahlgren, Markus, Cappel, Daniel, Lin, Teng, Wang, Lingle, Krilov, Goran, Abel, Robert, Friesner, Richard, Sherman, Woody
Published in Journal of chemical information and modeling (23.11.2015)
Published in Journal of chemical information and modeling (23.11.2015)
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Journal Article
The role of basic residues in the adsorption of blood proteins onto the graphene surface
Gu, Zonglin, Yang, Zaixing, Wang, Lingle, Zhou, Hong, Jimenez-Cruz, Camilo A, Zhou, Ruhong
Published in Scientific reports (02.06.2015)
Published in Scientific reports (02.06.2015)
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Journal Article
Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1
Clark, Anthony J., Gindin, Tatyana, Zhang, Baoshan, Wang, Lingle, Abel, Robert, Murret, Colleen S., Xu, Fang, Bao, Amy, Lu, Nina J., Zhou, Tongqing, Kwong, Peter D., Shapiro, Lawrence, Honig, Barry, Friesner, Richard A.
Published in Journal of molecular biology (07.04.2017)
Published in Journal of molecular biology (07.04.2017)
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Journal Article
Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors
Wang, Lingle, Deng, Yuqing, Knight, Jennifer L, Wu, Yujie, Kim, Byungchan, Sherman, Woody, Shelley, John C, Lin, Teng, Abel, Robert
Published in Journal of chemical theory and computation (12.02.2013)
Published in Journal of chemical theory and computation (12.02.2013)
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Journal Article
Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations
Hauser, Kevin, Negron, Christopher, Albanese, Steven K, Ray, Soumya, Steinbrecher, Thomas, Abel, Robert, Chodera, John D, Wang, Lingle
Published in Communications biology (01.01.2018)
Published in Communications biology (01.01.2018)
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Journal Article
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Ross, Gregory A, Lu, Chao, Scarabelli, Guido, Albanese, Steven K, Houang, Evelyne, Abel, Robert, Harder, Edward D, Wang, Lingle
Published in Communications chemistry (14.10.2023)
Published in Communications chemistry (14.10.2023)
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Journal Article
Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation
Lenselink, Eelke B, Louvel, Julien, Forti, Anna F, van Veldhoven, Jacobus P. D, de Vries, Henk, Mulder-Krieger, Thea, McRobb, Fiona M, Negri, Ana, Goose, Joseph, Abel, Robert, van Vlijmen, Herman W. T, Wang, Lingle, Harder, Edward, Sherman, Woody, IJzerman, Adriaan P, Beuming, Thijs
Published in ACS omega (31.08.2016)
Published in ACS omega (31.08.2016)
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