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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Journal Article
Water Networks Contribute to Enthalpy/Entropy Compensation in Protein–Ligand Binding
Breiten, Benjamin, Lockett, Matthew R, Sherman, Woody, Fujita, Shuji, Al-Sayah, Mohammad, Lange, Heiko, Bowers, Carleen M, Heroux, Annie, Krilov, Goran, Whitesides, George M
Published in Journal of the American Chemical Society (16.10.2013)
Published in Journal of the American Chemical Society (16.10.2013)
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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
Simulation Study of Noncovalent Hybridization of Carbon Nanotubes by Single-Stranded DNA in Water
Martin, Willis, Zhu, Wusheng, Krilov, Goran
Published in The journal of physical chemistry. B (18.12.2008)
Published in The journal of physical chemistry. B (18.12.2008)
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Journal Article
PB2349: A PHASE 1, OPEN‐LABEL, MULTICENTER, DOSE‐ESCALATION STUDY OF SGR‐1505 AS MONOTHERAPY IN SUBJECTS WITH MATURE B‐CELL MALIGNANCIES
Olszewski, Adam, Kahn, David, Yoo, Brian, Nie, Zhe, Krilov, Goran, Tan, Joanne, Wright, Hamish, Weiss, Daniel, Yin, Wu, Akinsanya, Karen
Published in HemaSphere (08.08.2023)
Published in HemaSphere (08.08.2023)
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Journal Article
Mechanism of Thermal Decomposition of Carbamoyl Phosphate and Its Stabilization by Aspartate and Ornithine Transcarbamoylases
Wang, Qin, Xia, Jiarong, Guallar, Victor, Krilov, Goran, Kantrowitz, Evan R.
Published in Proceedings of the National Academy of Sciences - PNAS (04.11.2008)
Published in Proceedings of the National Academy of Sciences - PNAS (04.11.2008)
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Journal Article
The Calculation of Transport Properties in Quantum Liquids Using the Maximum Entropy Numerical Analytic Continuation Method: Application to Liquid para-Hydrogen
Rabani, Eran, Reichman, David R., Krilov, Goran, Berne, Bruce J.
Published in Proceedings of the National Academy of Sciences - PNAS (05.02.2002)
Published in Proceedings of the National Academy of Sciences - PNAS (05.02.2002)
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Journal Article
Transport properties of normal liquid helium: comparison of various methodologies
Rabani, Eran, Krilov, Goran, Reichman, David R, Berne, B J
Published in The Journal of chemical physics (08.11.2005)
Published in The Journal of chemical physics (08.11.2005)
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Journal Article
Sgr-1505 Is a Potent MALT1 Protease Inhibitor with a Potential Best-in-Class Profile
Yin, Wu, Ye, Min, Marshall, Netonia, Tan, Joanne BL, Paull, Evan, Nie, Zhe, Trzoss, MIchael, Krilov, Goran, Feng, Shulu, Pelletier, Robert, Bell, Jeff, Skrdla, Peter, Calkins, David, Grimes, MaryBeth, Wright, D. Hamish, Akinsanya, Karen
Published in Blood (02.11.2023)
Published in Blood (02.11.2023)
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Journal Article
A Phase 1, Open-Label, Multicenter, Dose-Escalation Study of Sgr-1505 As Monotherapy in Subjects with Mature B-Cell Malignancies
Olszewski, Adam, Kahn, David, Yoo, Brian, Tan, Joanne BL, Gupta, Vipul K, Schuck, Edgar, Nie, Zhe, Krilov, Goran, Wright, D. Hamish, Weiss, Daniel, Lachowicz, Jean, Akinsanya, Karen, Yin, Wu
Published in Blood (02.11.2023)
Published in Blood (02.11.2023)
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Journal Article
Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series
Palmer, Michael J, Deng, Xiaoyi, Watts, Shawn, Krilov, Goran, Gerasyuto, Aleksey, Kokkonda, Sreekanth, El Mazouni, Farah, White, John, White, Karen L, Striepen, Josefine, Bath, Jade, Schindler, Kyra A, Yeo, Tomas, Shackleford, David M, Mok, Sachel, Deni, Ioanna, Lawong, Aloysus, Huang, Ann, Chen, Gong, Wang, Wen, Jayaseelan, Jaya, Katneni, Kasiram, Patil, Rahul, Saunders, Jessica, Shahi, Shatrughan P, Chittimalla, Rajesh, Angulo-Barturen, Iñigo, Jiménez-Díaz, María Belén, Wittlin, Sergio, Tumwebaze, Patrick K, Rosenthal, Philip J, Cooper, Roland A, Aguiar, Anna Caroline Campos, Guido, Rafael V. C, Pereira, Dhelio B, Mittal, Nimisha, Winzeler, Elizabeth A, Tomchick, Diana R, Laleu, Benoît, Burrows, Jeremy N, Rathod, Pradipsinh K, Fidock, David A, Charman, Susan A, Phillips, Margaret A
Published in Journal of medicinal chemistry (13.05.2021)
Published in Journal of medicinal chemistry (13.05.2021)
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Journal Article
Identification of Potent Paracaspase MALT1 Inhibitors for Hematological Malignancies
Yin, Wu, Zhe, Nie, Placzek, Andrew, Trzoss, Michael, Krilov, Goran, Feng, Shulu, Lawrenz, Morgan, Pelletier, Robert, Lai, George, Bell, Jeff, Calkins, David, Grimes, Mary, Tang, Wayne, McRobb, Fiona, Gerasyuto, Aleksey, Feher, Victoria, Mondal, Sayan, Jensen, Kristian, Wright, Hamish, Akinsanya, Karen
Published in Blood (05.11.2020)
Published in Blood (05.11.2020)
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Journal Article
Characterization of Potent Paracaspase MALT1 Inhibitors for Hematological Malignancies
Yin, Wu, Nie, Zhe, Dingley, Karen, Trzoss, Michael, Krilov, Goran, Marshall, Netonia, Feng, Shulu, Pelletier, Robert, Bell, Jeff, Devine, Paul, Skrdla, Peter, Shimanovich, Roman, Ye, Min, Calkins, David, Grimes, Mary, Tang, Wayne, Placzek, Andrew, Lawrenz, Morgan, McRobb, Fiona, Gerasyuto, Aleksey, Feher, Victoria, Mondal, Sayan, Jensen, Kristian, Wright, Hamish, Weiss, Daniel, Akinsanya, Karen
Published in Blood (23.11.2021)
Published in Blood (23.11.2021)
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Journal Article
Predicting GPCR Promiscuity Using Binding Site Features
Levit, Anat, Beuming, Thijs, Krilov, Goran, Sherman, Woody, Niv, Masha Y
Published in Journal of chemical information and modeling (27.01.2014)
Published in Journal of chemical information and modeling (27.01.2014)
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Journal Article
Leveraging Data Fusion Strategies in Multireceptor Lead Optimization MM/GBSA End-Point Methods
Knight, Jennifer L, Krilov, Goran, Borrelli, Kenneth W, Williams, Joshua, Gunn, John R, Clowes, Alec, Cheng, Luciano, Friesner, Richard A, Abel, Robert
Published in Journal of chemical theory and computation (12.08.2014)
Published in Journal of chemical theory and computation (12.08.2014)
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