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Şölen Ekesan

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Position: Assistant Research Professor
Education:
BS and MS in Chemical Engineering - Boğaziçi University, Turkey
PhD in Chemistry - Brandeis University, MA
Email: solen.ekesan[at]rutgers.edu
Office: CIPR-308H


About Me:

I'm interested in developing models, including molecular mechanical and quantum mechanical force fields, to aid the interpretation of experimental data. I've worked on simulating molecular crystals of nucleic acids. Currently I'm studying mechanism of RNA-cleaving nucleic acids including hammerhead ribozyme and 8-17 DNAzyme.




Pinned Articles:

Dynamical ensemble of the active state and transition state mimic for the RNA-cleaving 8–17 DNAzyme in solution


(2019) 47, 10282-10295
DOI: 10.1093/nar/gkz773
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Publications:

RNA Electrostatics: How Ribozymes Engineer Active Sites to Enable Catalysis

(2022) 126, 5982-5990
DOI: 10.1021/acs.jpcb.2c03727
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Combined QM/MM, Machine Learning Path Integral Approach to Compute Free Energy Profiles and Kinetic Isotope Effects in RNA Cleavage Reactions

(2022) 18, 4304-4317
DOI: 10.1021/acs.jctc.2c00151
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Who stole the proton? Suspect general base guanine found with a smoking gun in the pistol ribozyme

(2022) 20, 6216-6230
DOI: 10.1039/d2ob00234e
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Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/molecular Mechanical Simulations of Chemical Reactions in Solution

(2021) 17, 6993-7009
DOI: 10.1021/acs.jctc.1c00201
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Extension of the Variational Free Energy Profile and Multistate Bennett Acceptance Ratio Methods for High-Dimensional Potential of Mean Force Profile Analysis

(2021) 125, 4216-4232
DOI: 10.1021/acs.jpca.1c00736
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Dynamical ensemble of the active state and transition state mimic for the RNA-cleaving 8–17 DNAzyme in solution

(2019) 47, 10282-10295
DOI: 10.1093/nar/gkz773
Read More   View Full Article   Download PDF   
An Ontology for Facilitating Discussion of Catalytic Strategies of RNA-Cleaving Enzymes

(2019) 14, 1068-1076
DOI: 10.1021/acschembio.9b00202
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Framework for Conducting and Analyzing Crystal Simulations of Nucleic Acids to Aid in Modern Force Field Evaluation

(2019) 123, 4611-4624
DOI: 10.1021/acs.jpcb.8b11923
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Exchange potentials for semi-classical electrons

(2016) 18, 30748-30753
DOI: 10.1039/C6CP06100A
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Magnetism and Bond Order in Diatomic Molecules Described by Semiclassical Electrons

(2016) 120, 6264-6269
DOI: 10.1021/acs.jpcb.6b02576
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Pointillist rendering of electron charge and spin density suffices to replicate trends in atomic properties

(2015) 471, 20150370
DOI: 10.1098/rspa.2015.0370
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Transferable pseudoclassical electrons for aufbau of atomic ions

(2014) 35, 1159-1164
DOI: 10.1002/jcc.23612
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