| Challenges in computational studies of enzyme structure, function and dynamics ATP Carvalho, A Barrozo, D Doron, AV Kilshtain, DT Major, SCL Kamerlin Journal of Molecular Graphics and Modelling 54, 62-79, 2014 | 70 | 2014 |
| Hybrid quantum and classical simulations of the dihydrofolate reductase catalyzed hydride transfer reaction on an accurate semi-empirical potential energy surface D Doron, DT Major, A Kohen, W Thiel, X Wu Journal of Chemical Theory and Computation 7 (10), 3420-3437, 2011 | 58 | 2011 |
| Novel multifunctional acyloxyalkyl ester prodrugs of 5-aminolevulinic acid display improved anticancer activity independent and dependent on photoactivation G Berkovitch, D Doron, A Nudelman, Z Malik, A Rephaeli Journal of medicinal chemistry 51 (23), 7356-7369, 2008 | 51 | 2008 |
| Path-integral calculations of nuclear quantum effects in model systems, small molecules, and enzymes via gradient-based forward corrector algorithms A Azuri, H Engel, D Doron, DT Major Journal of Chemical Theory and Computation 7 (5), 1273-1286, 2011 | 43 | 2011 |
| Collective reaction coordinate for hybrid quantum and molecular mechanics simulations: a case study of the hydride transfer in dihydrofolate reductase D Doron, A Kohen, DT Major Journal of Chemical Theory and Computation 8 (7), 2484-2496, 2012 | 38 | 2012 |
| Hybrid quantum and classical simulations of the formate dehydrogenase catalyzed hydride transfer reaction on an accurate semiempirical potential energy surface A Vardi-Kilshtain, DT Major, A Kohen, H Engel, D Doron Journal of Chemical Theory and Computation 8 (11), 4786-4796, 2012 | 33 | 2012 |
| Momentum distribution as a fingerprint of quantum delocalization in enzymatic reactions: open-chain path-integral simulations of model systems and the hydride transfer in … H Engel, D Doron, A Kohen, DT Major Journal of Chemical Theory and Computation 8 (4), 1223-1234, 2012 | 31 | 2012 |
| Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer D Roston, A Kohen, D Doron, DT Major Journal of computational chemistry 35 (19), 1411-1417, 2014 | 26 | 2014 |
| Free energy simulations of active-site mutants of dihydrofolate reductase D Doron, V Stojkovic, L Gakhar, A Vardi-Kilshtain, A Kohen, DT Major The Journal of Physical Chemistry B 119 (3), 906-916, 2015 | 22 | 2015 |
| Multiscale Quantum‐Classical Simulations of Enzymes D Doron, M Weitman, A Vardi‐Kilshtain, A Azuri, H Engel, DT Major Israel Journal of Chemistry 54 (8‐9), 1108-1117, 2014 | 7 | 2014 |
| 5-aminolevulinic acid derivatives, methods for their preparation and uses thereof A Rephaeli, N Tarasenko, Z Malik, A Nudelman, G Berkovitch-Luria, ... US Patent 9,018,257, 2015 | 5 | 2015 |
| 5-aminolevulinic acid derivatives, methods for their preparation and uses thereof A Rephaeli, N Tarasenko, Z Malik, A Nudelman, G Berkovitch-Luria, ... US Patent App. 14/663,767, 2015 | | 2015 |
| Temperature-dependent Dynamical and Tunneling Effects in Enzyme Catalysis D Doron Bar Ilan University, 2013 | | 2013 |
| Novel Mutual Prodrugs of 5-aminolevulinic Acid as Potential Phototherapeutic and Chemotherapeutic Agents for Cancer Treatment: Mono-GABA Ester Prodrugs of L-DOPA for the … D Doron Bar-Ilan University, Department of Chemistry., 2008 | | 2008 |
| Higher-Order Factorization for Path-Integral Simulations of Nuclear Quantum Effects H Engel, A Azuri, D Doron, DT Major | | |
| Supporting Information for Free Energy Simulations of Active-Site Mutants of Dihydrofolate Reductase D Doron, V Stojković, L Gakhar, A Vardi-Kilshtain, A Kohen, DT Major | | |
