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Christopher N. Rowley, Ph.D. - Publications

Affiliations: 
2012-2020 Chemistry Memorial University of Newfoundland, St. John's, Newfoundland and Labrador, Canada 
 2021- Chemistry Carleton University, Ottawa, Canada 
Area:
computational chemistry, biophysics, quantum chemistry, theoretical chemistry, statistical thermodynamics, molecular dynamics
Website:
www.rowleygroup.net
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49 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Hwang W, Austin SL, Blondel A, Boittier ED, Boresch S, Buck M, Buckner J, Caflisch A, Chang HT, Cheng X, Choi YK, Chu JW, Crowley MF, Cui Q, Damjanovic A, ... ... Rowley CN, et al. CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The Journal of Physical Chemistry. B. PMID 39303207 DOI: 10.1021/acs.jpcb.4c04100  0.632
2020 Vant J, Lahey SJ, Jana K, Shekhar M, Sarkar D, Munk BH, Kleinekathöfer U, Mittal S, Rowley CN, Singharoy A. Flexible fitting of small-molecules into electron microscopy maps using molecular dynamics simulations with Neural Network Potentials. Journal of Chemical Information and Modeling. PMID 32207947 DOI: 10.1021/Acs.Jcim.9B01167  0.339
2020 Inakollu VS, Geerke DP, Rowley CN, Yu H. Polarisable force fields: what do they add in biomolecular simulations? Current Opinion in Structural Biology. 61: 182-190. PMID 32044671 DOI: 10.1016/J.Sbi.2019.12.012  0.414
2019 Awoonor-Williams E, Isley WC, Dale SG, Johnson ER, Yu H, Becke AD, Roux B, Rowley CN. Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols. Journal of Computational Chemistry. PMID 31512279 DOI: 10.1002/Jcc.26064  0.616
2019 Chatelain P, Sau A, Rowley CN, Moran J. The Suzuki-Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis. Angewandte Chemie (International Ed. in English). PMID 31441215 DOI: 10.1002/Anie.201908336  0.305
2018 Richmond E, Yi J, Vuković VD, Sajadi F, Rowley CN, Moran J. Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol. Chemical Science. 9: 6411-6416. PMID 30310570 DOI: 10.1039/C8Sc02126K  0.319
2018 Raycroft MAR, Racine KÉ, Rowley CN, Keillor JW. Mechanisms of Alkyl and Aryl Thiol Addition to N-methylmaleimide. The Journal of Organic Chemistry. PMID 30180571 DOI: 10.1021/Acs.Joc.8B01638  0.35
2018 Hazel AJ, Walters ET, Rowley CN, Gumbart JC. Folding free energy landscapes of -sheets with non-polarizable and polarizable CHARMM force fields. The Journal of Chemical Physics. 149: 072317. PMID 30134731 DOI: 10.1063/1.5025951  0.574
2018 Sajadi F, Rowley CN. Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models. Peerj. 6: e5472. PMID 30128211 DOI: 10.7717/Peerj.5472  0.307
2018 Awoonor-Williams E, Rowley CN. How Reactive are Druggable Cysteines in Protein Kinases? Journal of Chemical Information and Modeling. PMID 30118220 DOI: 10.1021/Acs.Jcim.8B00454  0.32
2018 Awoonor-Williams E, Rowley CN. The hydration structure of methylthiolate from QM/MM molecular dynamics. The Journal of Chemical Physics. 149: 045103. PMID 30068187 DOI: 10.1063/1.5038010  0.398
2018 Walters E, Mohebifar M, Johnson ER, Rowley CN. Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model. The Journal of Physical Chemistry. B. PMID 29877703 DOI: 10.1021/Acs.Jpcb.8B02814  0.324
2018 Hazel A, Rowley C, Gumbart JC. Molecular Dynamics Investigations of β-Sheet Stability and Folding Pathways Biophysical Journal. 114: 54a. DOI: 10.1016/J.Bpj.2017.11.346  0.477
2017 Mohebifar M, Johnson ER, Rowley CN. Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model. Journal of Chemical Theory and Computation. PMID 29149556 DOI: 10.1021/Acs.Jctc.7B00522  0.349
2017 Awoonor-Williams E, Walsh AG, Rowley CN. Modeling covalent-modifier drugs. Biochimica Et Biophysica Acta. PMID 28528876 DOI: 10.1016/J.Bbapap.2017.05.009  0.309
2017 Awoonor-Williams E, Rowley CN. The hydration structure of carbon monoxide by ab initio methods. The Journal of Chemical Physics. 146: 034503. PMID 28109217 DOI: 10.1063/1.4974164  0.369
2016 Awoonor-Williams E, Rowley CN. Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins. Journal of Chemical Theory and Computation. PMID 27541839 DOI: 10.1021/Acs.Jctc.6B00631  0.349
2016 Gaalswyk K, Rowley CN. An explicit-solvent conformation search method using open software. Peerj. 4: e2088. PMID 27280078 DOI: 10.7717/Peerj.2088  0.327
2016 Lee CT, Comer J, Herndon C, Leung N, Pavlova A, Swift RV, Tung C, Rowley C, Amaro RE, Chipot C, Wang Y, Gumbart JC. Simulation-based approaches for determining membrane permeability of small compounds. Journal of Chemical Information and Modeling. PMID 27043429 DOI: 10.1021/Acs.Jcim.6B00022  0.568
2015 Adluri AN, Murphy JN, Tozer T, Rowley CN. Polarizable Force Field with a σ-Hole for Liquid and Aqueous Bromomethane. The Journal of Physical Chemistry. B. 119: 13422-32. PMID 26419599 DOI: 10.1021/Acs.Jpcb.5B09041  0.344
2015 Smith JM, Rowley CN. Automated computational screening of the thiol reactivity of substituted alkenes. Journal of Computer-Aided Molecular Design. PMID 26159564 DOI: 10.1007/S10822-015-9857-0  0.381
2014 Riahi S, Rowley CN. The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties. Journal of Computational Chemistry. 35: 2076-86. PMID 25178266 DOI: 10.1002/Jcc.23716  0.383
2014 Hickey AL, Rowley CN. Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities. The Journal of Physical Chemistry. A. 118: 3678-87. PMID 24796376 DOI: 10.1021/Jp502475E  0.333
2014 Riahi S, Rowley CN. Solvation of hydrogen sulfide in liquid water and at the water-vapor interface using a polarizable force field. The Journal of Physical Chemistry. B. 118: 1373-80. PMID 24498909 DOI: 10.1021/Jp4096198  0.352
2013 Smith JM, Jami Alahmadi Y, Rowley CN. Range-Separated DFT Functionals are Necessary to Model Thio-Michael Additions. Journal of Chemical Theory and Computation. 9: 4860-5. PMID 26583405 DOI: 10.1021/Ct400773K  0.364
2013 Rowley CN, Roux B. A computational study of barium blockades in the KcsA potassium channel based on multi-ion potential of mean force calculations and free energy perturbation. The Journal of General Physiology. 142: 451-63. PMID 24043859 DOI: 10.1085/Jgp.201311049  0.476
2013 Riahi S, Rowley CN. A Drude polarizable model for liquid hydrogen sulfide. The Journal of Physical Chemistry. B. 117: 5222-9. PMID 23566029 DOI: 10.1021/Jp401847S  0.363
2013 Riahi S, Roux B, Rowley CN. QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions Canadian Journal of Chemistry. 91: 552-558. DOI: 10.1139/cjc-2012-0515  0.368
2012 Rowley CN, Roux B. The Solvation Structure of Na(+) and K(+) in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 8: 3526-3535. PMID 26593000 DOI: 10.1021/Ct300091W  0.519
2012 Li J, Pandelieva AT, Rowley CN, Woo TK, Wisner JA. Importance of secondary interactions in twisted doubly hydrogen bonded complexes. Organic Letters. 14: 5772-5. PMID 23131112 DOI: 10.1021/Ol302803J  0.532
2012 Rowley CN, Roux B. The solvation structure of Na + and K + in liquid water determined from high level ab initio molecular dynamics simulations Journal of Chemical Theory and Computation. 8: 3526-3535. DOI: 10.1021/ct300091w  0.407
2012 Rowley CN, Roux B. Interpreting the Barium Blockades of Potassium Channels with the Multi-Ion Permeation Free Energy Surface Biophysical Journal. 102: 333a. DOI: 10.1016/J.Bpj.2011.11.1827  0.404
2011 Roux B, Bernèche S, Egwolf B, Lev B, Noskov SY, Rowley CN, Yu H. Ion selectivity in channels and transporters. The Journal of General Physiology. 137: 415-26. PMID 21518830 DOI: 10.1085/Jgp.201010577  0.61
2011 Rowley CN, Woo TK. Counteranion effects on the zirconocene polymerization catalyst olefin complex from QM/MM molecular dynamics simulations Organometallics. 30: 2071-2074. DOI: 10.1021/Om101188T  0.579
2011 Rowley CN, Lev B, Noskov S, Roux B. QM/MM Modeling of Ba2+ Blockades in Potassium ion Channels Biophysical Journal. 100: 565a. DOI: 10.1016/J.Bpj.2010.12.3280  0.579
2009 Rowley CN, Woo TK. New shooting algorithms for transition path sampling: centering moves and varied-perturbation sizes for improved sampling. The Journal of Chemical Physics. 131: 234102. PMID 20025309 DOI: 10.1063/1.3274203  0.523
2009 Tam RY, Rowley CN, Petrov I, Zhang T, Afagh NA, Woo TK, Ben RN. Solution conformation of C-linked antifreeze glycoprotein analogues and modulation of ice recrystallization. Journal of the American Chemical Society. 131: 15745-53. PMID 19824639 DOI: 10.1021/Ja904169A  0.539
2009 Rowley CN, Woo TK. Computational design of ruthenium hydride olefin-hydrogenation catalysts containing hemilabile ligands1,2 Canadian Journal of Chemistry. 87: 1030-1038. DOI: 10.1139/V09-077  0.495
2009 Rowley CN, Woo TK, Mosey NJ. A computational experiment of the endo versus exo preference in a Diels-Alder reaction Journal of Chemical Education. 86: 199-201. DOI: 10.1021/Ed086P199  0.691
2008 Rowley CN, Ong TG, Priem J, Richeson DS, Woo TK. Analysis of the critical step in catalytic carbodiimide transformation: proton transfer from amines, phosphines, and alkynes to guanidinates, phosphaguanidinates, and propiolamidinates with Li and Al catalysts. Inorganic Chemistry. 47: 12024-31. PMID 19006297 DOI: 10.1021/Ic801739A  0.578
2008 Rowley CN, Ong TG, Priem J, Woo TK, Richeson DS. Amidolithium and amidoaluminum catalyzed synthesis of substituted guanidines: an interplay of DFT modeling and experiment. Inorganic Chemistry. 47: 9660-8. PMID 18811151 DOI: 10.1021/Ic801028M  0.602
2008 Dornan P, Rowley CN, Priem J, Barry ST, Burchell TJ, Woo TK, Richeson DS. Atom efficient cyclotrimerization of dimethylcyanamide catalyzed by aluminium amide: a combined experimental and theoretical investigation. Chemical Communications (Cambridge, England). 3645-7. PMID 18665286 DOI: 10.1039/B803732A  0.535
2008 Rowley CN, Woo TK. A path sampling study of Ru-hydride-catalyzed H2 hydrogenation of ethylene. Journal of the American Chemical Society. 130: 7218-9. PMID 18481857 DOI: 10.1021/Ja802219A  0.577
2008 Rowley CN, Woo TK. Reaction dynamics of β-hydrogen transfer in the zirconocene olefin polymerization catalyst: A DFT path sampling study Organometallics. 27: 6405-6407. DOI: 10.1021/Om800891W  0.578
2008 Rowley CN, Van Der Eide EF, Piers WE, Woo TK. DFT study of the isomerization and spectroscopic/structural properties of ruthenacyclobutane intermediates relevant to olefin metathesis Organometallics. 27: 6043-6045. DOI: 10.1021/Om8008519  0.564
2008 Rowley CN, Foucault HM, Woo TK, Fogg DE. Mechanism of olefin hydrogenation catalyzed by RuHCl(L)(PR 3)2 complexes (L = CO, PR3): A DFT study Organometallics. 27: 1661-1663. DOI: 10.1021/Om7012698  0.538
2007 Rowley CN, Woo TK. Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics. The Journal of Chemical Physics. 126: 024110. PMID 17228946 DOI: 10.1063/1.2424712  0.592
2006 Lafrance M, Rowley CN, Woo TK, Fagnou K. Catalytic intermolecular direct arylation of perfluorobenzenes. Journal of the American Chemical Society. 128: 8754-6. PMID 16819868 DOI: 10.1021/Ja062509L  0.566
2005 Wright JS, Rowley CN, Chepelev LL. A 'universal' B3LYP-based method for gas-phase molecular properties: Bond dissociation enthalpy, ionization potential, electron and proton affinity and gas-phase acidity Molecular Physics. 103: 815-823. DOI: 10.1080/00268970412331333429  0.347
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