Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin

Communication: Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π) → O2(X3Σg−) + N(4S) reaction at temperatures relevant to the hypersonic flight regime

(2015) Juan Carlos Castro-Palacio et al.   JOURNAL OF CHEMICAL PHYSICS

Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime

(2014) Juan Carlos Castro-Palacio et al.   JOURNAL OF CHEMICAL PHYSICS

Multisurface Adiabatic Reactive Molecular Dynamics

(2014) Tibor Nagy et al.   Journal of Chemical Theory and Computation

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations

(2013) Jing Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen-Bond and Solvent Dynamics in Transition Metal Complexes: A Combined Simulation and NMR-Investigation

(2012) Jing Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Linkage Isomerization in Heme−NOx Compounds: Understanding NO, Nitrite, and Hyponitrite Interactions with Iron Porphyrins

(2010) Nan Xu et al.   INORGANIC CHEMISTRY

Spatial averaging for small molecule diffusion in condensed phase environments

(2010) Nuria Plattner et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlinear approximation using Gaussian kernels

(2010) Thomas Hangelbroek et al.   JOURNAL OF FUNCTIONAL ANALYSIS

Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States

(2010) Latévi Max Lawson Daku et al.   Journal of Physical Chemistry Letters

Picosecond primary structural transition of the heme is retarded after nitric oxide binding to heme proteins

(2010) S. G. Kruglik et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+in Water

(2009) Marc-Etienne Moret et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

(2008) Jonas Danielsson et al.   Journal of Chemical Theory and Computation

Atomic level computational identification of ligand migration pathways between solvent and binding site in myoglobin

(2008) J. Z. Ruscio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structural Dynamics of Myoglobin:  FTIR-TDS Study of NO Migration and Binding†

(2007) Karin Nienhaus et al.   BIOCHEMISTRY

Reactive force fields for proton transfer dynamics

(2007) Sven Lammers et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Crystal structures of manganese- and cobalt-substituted myoglobin in complex with NO and nitrite reveal unusual ligand conformations

(2007) Zaki N. Zahran et al.   JOURNAL OF INORGANIC BIOCHEMISTRY