Publications in collaboration with researchers from Universitat Autònoma de Barcelona (4)

2024

  1. Electrostatics as a Guiding Principle in Understanding and Designing Enzymes

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 5, pp. 1783-1795

2011

  1. Hybrid schemes based on quantum mechanics/molecular mechanics simulations: Goals to success, problems, and perspectives

    Advances in Protein Chemistry and Structural Biology (Academic Press Inc.), pp. 81-142

2009

  1. Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase

    Journal of the American Chemical Society, Vol. 131, Núm. 7, pp. 2687-2698

2005

  1. A QM/MM exploration of the potential energy surface of pyruvate to lactate transformation catalyzed by ldh. Improving the accuracy of semiempirical descriptions

    Journal of Chemical Theory and Computation, Vol. 1, Núm. 4, pp. 750-761