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  1. 1.   Computational investigation of natural compounds as potential main protease (Mpro) inhibitors for SARS-CoV-2 virus
  2. Patel,Chiragkumar; Jani, Siddhi P; Prasanth Kumar, Sivakumar; Modi, Krunal M; Kumar, Yogesh
  3. Computers in Biology and Medicine. 2022, Nov 18; 151(Pt A): 106318.
  1. 2.   Structure elucidation and absolute configuration of metabolites from the soil-derived fungus Dictyosporium digitatum using spectroscopic and computational methods
  2. Tran, Trong D; Wilson,Brice; Henrich,Curtis; Wendt, Karen L; King, Jarrod; Cichewicz, Robert H; Stchigel, Alberto M; Miller, Andrew N; O'Keefe,Barry; Gustafson,Kirk
  3. Phytochemistry. 2020, May; 173: 112278.
  1. 3.   Clarification of the Mechanism of Acylation Reaction and Origin of Substrate Specificity of the Serine-Carboxyl Peptidase Sedolisin through QM/MM Free Energy Simulations
  2. Xu, Q.; Yao, J. Z.; Wlodawer, A.; Guo, H.
  3. Journal of Physical Chemistry B. 2011, Mar; 115(10): 2470-2476.
  1. 4.   Regioselective epoxide ring-opening using boron trifluoride diethyl etherate: DFT study of an alternative mechanism to explain the formation of syn-fluorohydrins
  2. Mendez, P. S.; Cachau, R. E.; Seoane, G.; Ventura, O. N.
  3. Journal of Molecular Structure-theochem. 2009 904(1-3): 21-27.
  1. 5.   The QM/MM molecular dynamics and free energy simulations of the acylation reaction catalyzed by the serine-carboxyl peptidase kumamolisin-As
  2. Xu, Q.; Guo, H. B.; Wlodawer, A.; Nakayama, T.; Guo, H.
  3. Biochemistry. 2007, Mar; 46(12): 3784-3792.
  1. 6.   Natural resonance structures and aromaticity of the nucleobases
  2. Sun, G. Y.; Nicklaus, M. C.
  3. Theoretical Chemistry Accounts. 2007, Feb; 117(2): 323-332.
  1. 7.   Modeling dioxygen binding to the non-heme iron-containing enzymes
  2. Nemukhin, A. V.; Grigorenko, B. L.; Topol, I. A.; Burt, S. K.
  3. International Journal of Quantum Chemistry. 2006, Aug; 106(10): 2184-2190.
  1. 8.   Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory
  2. Perczel, A.; Farkas, O.; Jakli, I.; Topol, I. A.; Csizmadia, I. G.
  3. Journal of Computational Chemistry. 2003 24(9): 1026-1042.
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