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Vant J, Lahey SJ, Jana K, et al. (2020) Flexible fitting of small-molecules into electron microscopy maps using molecular dynamics simulations with Neural Network Potentials. Journal of Chemical Information and Modeling |
Inakollu VS, Geerke DP, Rowley CN, et al. (2020) Polarisable force fields: what do they add in biomolecular simulations? Current Opinion in Structural Biology. 61: 182-190 |
Awoonor-Williams E, Isley WC, Dale SG, et al. (2019) Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. Journal of Computational Chemistry |
Chatelain P, Sau A, Rowley CN, et al. (2019) The Suzuki-Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis. Angewandte Chemie (International Ed. in English) |
Richmond E, Yi J, Vuković VD, et al. (2018) Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol. Chemical Science. 9: 6411-6416 |
Raycroft MAR, Racine KÉ, Rowley CN, et al. (2018) Mechanisms of Alkyl and Aryl Thiol Addition to N-methylmaleimide. The Journal of Organic Chemistry |
Hazel AJ, Walters ET, Rowley CN, et al. (2018) Folding free energy landscapes of -sheets with non-polarizable and polarizable CHARMM force fields. The Journal of Chemical Physics. 149: 072317 |
Sajadi F, Rowley CN. (2018) Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models. Peerj. 6: e5472 |
Awoonor-Williams E, Rowley CN. (2018) How Reactive are Druggable Cysteines in Protein Kinases? Journal of Chemical Information and Modeling |
Awoonor-Williams E, Rowley CN. (2018) The hydration structure of methylthiolate from QM/MM molecular dynamics. The Journal of Chemical Physics. 149: 045103 |