Awoonor-Williams, E., Rowley, C. N. J. Chem. Inf. Model. 2018, doi: 10.1021/acs.jcim.8b00454
Read MoreThe CHARMM36 Force Field for Lipids with the TIP3P-FB and TIP4P-FB Water Models→
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Sajadi, F., Rowley, C. N., PeerJ, 2018, doi: 10.7717/peerj.5472
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Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol→
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Richmond, E.; Yi, J.; Vuković, V.; Sajadi, F.; Rowley, C.N.; Moran, J. Chem. Sci., 2018, doi: 10.1039/C8SC02126K
Read MoreEvaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model→
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Walters, E., Mohebifar, M., Johnson, E.R., Rowley, C. N. J. Phys. Chem B. 2018, doi: 10.1021/acs.jpcb.8b02814
Read MoreFolding Free Energy Landscapes of β-sheets with Non-Polarizable and Polarizable CHARMM Force Fields→
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Hazel, A., Walters, E., Rowley, C.N., Gumbart, J.C. J. Chem. Phys. 2018, 149, 072317
Read MoreEvaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model→
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Mohebifar, M., Johnson, E.R., Rowley, C. N. J. Chem. Theory Comput., 2017, doi: 10.1021/acs.jctc.7b00522 [preprint]
Read MoreModeling Covalent-Modifier Drugs→
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Awoonor-Williams, E., Walsh, A. G., Rowley, C. N. BBA Proteins and Proteom. 2017, Invited review, doi: 10.1016/j.bbapap.2017.05.009 [preprint]
Read MoreThe Hydration Structure of Carbon Monoxide by Ab Initio Methods→
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Awoonor-Williams, E., Rowley, C. N. J. Chem. Phys. 2017, 146 (3) doi: 10.1063/1.4974164 [preprint]
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Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins→
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Awoonor-Williams, E., Rowley, C.N. J. Chem. Theory Comput., 2016, doi: 10.1021/acs.jctc.6b00631
Read MoreSimulation-based approaches for determining membrane permeability of small compounds→
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Lee, C.T., Comer, J., Herndon, C., Leung, N., Pavlova, A., Swift, R.V., Tung, C., Rowley, C.N., Amaro, R.E., Chipot, C., Wang, Y., Gumbart, J.C. J. Chem. Inf. Model. 2016, doi: 10.1021/acs.jcim.6b00022
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Automated computational screening of the thiol reactivity of substituted alkenes.→
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Smith, J. M., Rowley, C.N. J. Comput. Aided Mol. Des. 2015, doi: 10.1007/s10822-015-9857-0 [PDF Postprint]
Read MoreA Polarizable Force Field with a Sigma-Hole for Liquid and Aqueous Bromomethane→
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Adluri, A. N. S., Murphy, J. N, Tozer, T., Rowley, C.N. J. Phys. Chem. B 2015, doi: 10.1021/acs.jpcb.5b09041 [Free ACS AOR]
Read MoreThe CHARMM-TURBOMOLE Interface for Efficient and Accurate QM/MM Molecular Dynamics, Free Energies, and Excited State Properties.→
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Riahi, S., Rowley C.N. J. Comput. Chem. 2014, 35, 2076–2086. doi: 10.1002/jcc.23716 [PDF preprint]
Read MoreWhy Can Hydrogen Sulfide Permeate Cell Membranes?→
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Riahi, S., Rowley C.N. J. Am. Chem. Soc. 2014, 136 (43), 15111–15113, doi: 10.1021/ja508063s [Open Access PDF]
Read MoreCombined experimental and computational studies on the physical and chemical properties of the renewable amide, 3-acetamido-5-acetylfuran.→
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Yi, L., Rowley, C.N., Kerton, F. ChemPhysChem, 2014, 15, 4087–4094, doi: 10.1002/cphc.201402376
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