Journal of Chemical Theory and Computation

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Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol
Journal of Chemical Theory and Computation - Tập 11 Số 4 - Trang 1775-1791 - 2015
Delin Sun, Jan Forsman, Clifford E. Woodward
The MARTINI Coarse-Grained Force Field: Extension to Proteins
Journal of Chemical Theory and Computation - Tập 4 Số 5 - Trang 819-834 - 2008
Luca Monticelli, Senthil Kumar Kandasamy, Xavier Périole, Ronald G. Larson, D. Peter Tieleman, ‪Siewert J. Marrink
Dimerization of Amino Acid Side Chains: Lessons from the Comparison of Different Force Fields
Journal of Chemical Theory and Computation - Tập 8 Số 3 - Trang 1003-1014 - 2012
Djurre H. de Jong, Xavier Périole, ‪Siewert J. Marrink
Water Defect and Pore Formation in Atomistic and Coarse-Grained Lipid Membranes: Pushing the Limits of Coarse Graining
Journal of Chemical Theory and Computation - Tập 7 Số 9 - Trang 2981-2988 - 2011
William F. Bennett, D. Peter Tieleman
Using the Wimley–White Hydrophobicity Scale as a Direct Quantitative Test of Force Fields: The MARTINI Coarse-Grained Model
Journal of Chemical Theory and Computation - Tập 7 Số 7 - Trang 2316-2324 - 2011
Gurpreet Singh, D. Peter Tieleman
Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering Algorithms
Journal of Chemical Theory and Computation - Tập 3 Số 6 - Trang 2312-2334 - 2007
Jianyin Shao, Stephen Tanner, Nephi Thompson, Thomas E. Cheatham
Assessing Excited State Methods by Adiabatic Excitation Energies
Journal of Chemical Theory and Computation - Tập 7 Số 8 - Trang 2376-2386 - 2011
Robert Send, Michael Kühn, Filipp Furche
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
Journal of Chemical Theory and Computation - Tập 12 Số 1 - Trang 405-413 - 2016
Jumin Lee, Xi Cheng, Jason Swails, Min Sun Yeom, Peter Eastman, Justin A. Lemkul, Shuai Wei, Joshua Buckner, Jong Cheol Jeong, Yifei Qi, Sunhwan Jo, Vijay S. Pande, David A. Case, Charles L. Brooks, Alexander D. MacKerell, Jeffery B. Klauda, Wonpil Im
<sup>13</sup>C NMR Relaxation Analysis of Protein GB3 for the Assessment of Side Chain Dynamics Predictions by Current AMBER and CHARMM Force Fields
Journal of Chemical Theory and Computation - Tập 16 Số 5 - Trang 2896-2913 - 2020
Janet S. Anderson, Griselda Hernández, David M. LeMaster
ReaxFF/AMBER—A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
Journal of Chemical Theory and Computation - Tập 16 Số 12 - Trang 7645-7654 - 2020
Ali Rahnamoun, Mehmet Cagri Kaymak, Madushanka Manathunga, Andreas W. Götz, Adri C. T. van Duin, Kenneth M. Merz, Hasan Metin Aktulga
Tổng số: 34   
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