C. Alhambra

发表

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

M. Field, Jiali Gao, P. Amara, 1998 .

The incorporation of quantum effects in enzyme kinetics modeling.

D. Truhlar, Jiali Gao, C. Alhambra, 2002, Accounts of chemical research.

Molecular dynamics study of the binding of elsamicin A to DNA.

F. J. Luque, M. Orozco, C. Alhambra, 1995, European journal of biochemistry.

Theoretical representation of solvation in biochemical systems: From discrete solute‐solvent interactions to bulk solvation

F. J. Luque, M. Orozco, C. Alhambra, 1996 .

CRATE: A Package Supporting CHARMMRATE, which is a Module of CHARMM that Interfaces it to POLYRATE

D. Truhlar, Jiali Gao, C. Alhambra, 2006 .

Development and SAR of functionally selective allosteric modulators of GABAA receptors.

E. Christian, C. Alhambra, J. Arriza, 2011, Bioorganic & medicinal chemistry.

Identification of N-(2-(azepan-1-yl)-2-phenylethyl)-benzenesulfonamides as novel inhibitors of GlyT1.

C. Alhambra, J. Albert, D. Wilkins, 2010, Bioorganic & medicinal chemistry letters.

Experimental Charge Densities and Intermolecular Interactions: Electrostatic and Topological Analysis of DL-Histidine

M. Carducci, C. Alhambra, P. Coppens, 1999 .

Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects

Donald G. Truhlar, Jiali Gao, Mireia Garcia-Viloca, 2003, J. Comput. Chem..

TAUTOMERISM OF NEUTRAL AND PROTONATED 6-THIOGUANINE IN THE GAS PHASE AND IN AQUEOUS SOLUTION. AN AB INITIO STUDY

F. J. Luque, M. Orozco, C. Alhambra, 1995 .

Bicyclo((aryl)methyl)benzamides as inhibitors of GlyT1.

C. Alhambra, W. Frietze, J. Albert, 2018, Bioorganic & medicinal chemistry letters.

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

D. Truhlar, Jiali Gao, C. Alhambra, 2004 .

Quantum mechanical tunneling in methylamine dehydrogenase

Donald G. Truhlar, Jiali Gao, José C. Corchado, 2001 .

Erratum to: “Quantum mechanical tunneling in methylamine dehydrogenase” [Chem. Phys. Lett. 347 (2001) 512–518]

D. Truhlar, Jiali Gao, C. Alhambra, 2002 .

Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase

D. Truhlar, Jiali Gao, C. Alhambra, 2001 .

Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

D. Truhlar, Jiali Gao, C. Alhambra, 2000 .

A hybrid semiempirical quantum mechanical and lattice-sum method for electrostatic interactions in fluid simulations

Jiali Gao, Jiali Gao, C. Alhambra, 1997 .

Role of sugar re-puckering in the transition of A and B forms of DNA in solution. A molecular dynamics study.

F. J. Luque, M. Orozco, C. Alhambra, 1999, Journal of biomolecular structure & dynamics.

Hydrogen‐bonding interactions in the active site of a low molecular weight protein‐tyrosine phosphatase

Jiali Gao, C. Alhambra, 2000 .

Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase.

D. Truhlar, Jiali Gao, C. Alhambra, 2002, Journal of the American Chemical Society.

Inclusion of Quantum Mechanical Vibrational Energy in Reactive Potentials of Mean Force

D. Truhlar, Jiali Gao, C. Alhambra, 2001 .

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

Jiali Gao, Jiali Gao, C. Alhambra, 1998 .

Solvent Effects on the Bond Length Alternation and Absorption Energy of Conjugated Compounds

Jiali Gao, Jiali Gao, C. Alhambra, 1997 .

Theoretical Methods for the Representation of Solvent

F. J. Luque, X. Barril, M. Orozco, 1996 .

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

Martin J. Field, Jiali Gao, Patricia Amara, 2000 .

2,6-Disubstituted pyrazines and related analogs as NR2B site antagonists of the NMDA receptor with anti-depressant activity.

Clay W Scott, Magnus J. Johansson, Jennifer R. Krumrine, 2011, Bioorganic & medicinal chemistry letters.

AI/ML Models to Predict the Severity of Drug-Induced Liver Injury for Small Molecules.

M. Aleo, H. Geys, C. Alhambra, 2023, Chemical research in toxicology.

Ab Initio Study of Stacking Interactions in A- and B-DNA

Modesto Orozco, Francisco Javier Luque, M. Orozco, 1997 .

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

D. Truhlar, Jiali Gao, C. Alhambra, 1999 .