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
GFN2-xTBAn Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
Bannwarth, Christoph, Ehlert, Sebastian, Grimme, Stefan
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
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution
Tian, Chuan, Kasavajhala, Koushik, Belfon, Kellon A. A, Raguette, Lauren, Huang, He, Migues, Angela N, Bickel, John, Wang, Yuzhang, Pincay, Jorge, Wu, Qin, Simmerling, Carlos
Published in Journal of chemical theory and computation (14.01.2020)
Published in Journal of chemical theory and computation (14.01.2020)
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Journal Article
OpenMolcas: From Source Code to Insight
Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland
Published in Journal of chemical theory and computation (12.11.2019)
Published in Journal of chemical theory and computation (12.11.2019)
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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
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Parrish, Robert M, Burns, Lori A, Smith, Daniel G. A, Simmonett, Andrew C, DePrince, A. Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T. Daniel, Sherrill, C. David
Published in Journal of chemical theory and computation (11.07.2017)
Published in Journal of chemical theory and computation (11.07.2017)
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Journal Article
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)
Grimme, Stefan, Bannwarth, Christoph, Shushkov, Philip
Published in Journal of chemical theory and computation (09.05.2017)
Published in Journal of chemical theory and computation (09.05.2017)
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Journal Article
Generalized Unitary Coupled Cluster Wave functions for Quantum Computation
Lee, Joonho, Huggins, William J, Head-Gordon, Martin, Whaley, K. Birgitta
Published in Journal of chemical theory and computation (08.01.2019)
Published in Journal of chemical theory and computation (08.01.2019)
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Journal Article
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
Alford, Rebecca F, Leaver-Fay, Andrew, Jeliazkov, Jeliazko R, O’Meara, Matthew J, DiMaio, Frank P, Park, Hahnbeom, Shapovalov, Maxim V, Renfrew, P. Douglas, Mulligan, Vikram K, Kappel, Kalli, Labonte, Jason W, Pacella, Michael S, Bonneau, Richard, Bradley, Philip, Dunbrack, Roland L, Das, Rhiju, Baker, David, Kuhlman, Brian, Kortemme, Tanja, Gray, Jeffrey J
Published in Journal of chemical theory and computation (13.06.2017)
Published in Journal of chemical theory and computation (13.06.2017)
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Journal Article
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods
Ehlert, Sebastian, Stahn, Marcel, Spicher, Sebastian, Grimme, Stefan
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
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
Maier, James A, Martinez, Carmenza, Kasavajhala, Koushik, Wickstrom, Lauren, Hauser, Kevin E, Simmerling, Carlos
Published in Journal of chemical theory and computation (11.08.2015)
Published in Journal of chemical theory and computation (11.08.2015)
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Journal Article
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
Lee, Jumin, Cheng, Xi, Swails, Jason M, Yeom, Min Sun, Eastman, Peter K, Lemkul, Justin A, Wei, Shuai, Buckner, Joshua, Jeong, Jong Cheol, Qi, Yifei, Jo, Sunhwan, Pande, Vijay S, Case, David A, Brooks, Charles L, MacKerell, Alexander D, Klauda, Jeffery B, Im, Wonpil
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
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
SchNetPack: A Deep Learning Toolbox For Atomistic Systems
Schütt, K. T, Kessel, P, Gastegger, M, Nicoli, K. A, Tkatchenko, A, Müller, K.-R
Published in Journal of chemical theory and computation (08.01.2019)
Published in Journal of chemical theory and computation (08.01.2019)
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Journal Article
CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans
Lee, Jumin, Patel, Dhilon S, Ståhle, Jonas, Park, Sang-Jun, Kern, Nathan R, Kim, Seonghoon, Lee, Joonseong, Cheng, Xi, Valvano, Miguel A, Holst, Otto, Knirel, Yuriy A, Qi, Yifei, Jo, Sunhwan, Klauda, Jeffery B, Widmalm, Göran, Im, Wonpil
Published in Journal of chemical theory and computation (08.01.2019)
Published in Journal of chemical theory and computation (08.01.2019)
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Journal Article
Tinker 8: Software Tools for Molecular Design
Rackers, Joshua A, Wang, Zhi, Lu, Chao, Laury, Marie L, Lagardère, Louis, Schnieders, Michael J, Piquemal, Jean-Philip, Ren, Pengyu, Ponder, Jay W
Published in Journal of chemical theory and computation (09.10.2018)
Published in Journal of chemical theory and computation (09.10.2018)
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Journal Article
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error
Faber, Felix A, Hutchison, Luke, Huang, Bing, Gilmer, Justin, Schoenholz, Samuel S, Dahl, George E, Vinyals, Oriol, Kearnes, Steven, Riley, Patrick F, von Lilienfeld, O. Anatole
Published in Journal of chemical theory and computation (14.11.2017)
Published in Journal of chemical theory and computation (14.11.2017)
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