A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations

Jiali Gao, Patricia Amara, Cristóbal Alhambra, +1

The Journal of Physical Chemistry A

EngineeringComputational ChemistryChemistryElectronic StructureMolecular Dynamics +22

Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

Cristóbal Alhambra, J. C. Corchado, M. Luz Sánchez, +3

The Journal of Physical Chemistry B

Quantum DynamicEngineeringMolecular BiologyComputational ChemistryEnergy Minimization +16

Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

Cristóbal Alhambra, J. C. Corchado, M. Luz Sánchez, +2

Journal of the American Chemical Society

EngineeringComputational ChemistryChemistryMolecular DynamicsMolecular Thermodynamics +20

Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton Transfer Reaction

Cristóbal Alhambra, Jiali Gao, J. C. Corchado, +2

Journal of the American Chemical Society

EngineeringBiochemistryBioenergeticsEnzyme CatalysisGeneralized Hybrid Orbitals +13

Ensemble‐averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed‐phase reactions

Donald G. Truhlar, Jiali Gao, Mireia Garcia‐Viloca, +4

International Journal of Quantum Chemistry

Free EnergyEngineeringProton-coupled Electron TransferHydride Transfer ReactionsComputational Chemistry +23

The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives

Patricia Amara, Martin J. Field, Cristóbal Alhambra, +1

Theoretical Chemistry Accounts

PhysicsNatural SciencesAb-initio MethodComputational ChemistryMolecular Mechanic +5

Experimental Charge Densities and Intermolecular Interactions:  Electrostatic and Topological Analysis of <scp>dl</scp>-Histidine

Philip Coppens, Yuriy A. Abramov, M.D. Carducci, +4

Journal of the American Chemical Society

Topological PropertiesExperimental Charge DensitiesEngineeringComputational ChemistryChemistry +16

Walden-Inversion-Enforced Transition-State Stabilization in a Protein Tyrosine Phosphatase

Cristóbal Alhambra, Li Wu, Zhong‐Yin Zhang, +1

Journal of the American Chemical Society

Signal TransductionBiochemistryInitial StepProtein FoldingNatural Sciences +11

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects

Mireia Garcia‐Viloca, Cristóbal Alhambra, Donald G. Truhlar, +1

Journal of Computational Chemistry

Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force

Mireia Garcia‐Viloca, Cristóbal Alhambra, Donald G. Truhlar, +1

The Journal of Chemical Physics

Quantum DynamicEngineeringComputational ChemistryChemistryMean Force +16