Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling

Computational Characterization of Ketone–Ketal Transformations at the Active Site of Matrix Metalloproteinases

(2014) Maria G. Khrenova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploration of the Zinc Finger Motif in Controlling Activity of Matrix Metalloproteinases

(2014) Maria G. Khrenova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

ChemShell-a modular software package for QM/MM simulations

(2013) Sebastian Metz et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic and binding effects in peptide substrate selectivity of matrix metalloproteinase-2: Molecular dynamics and QM/MM calculations

(2009) Natalia Díaz et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Peptide Hydrolysis Catalyzed by Matrix Metalloproteinase 2: A Computational Study

(2008) Dr. Natalia Díaz et al.   JOURNAL OF PHYSICAL CHEMISTRY B