P. Y. Ayala

发表

A combined method for determining reaction paths, minima, and transition state geometries

H. Schlegel, P. Y. Ayala, 1997 .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

M. Frisch, H. Schlegel, P. Y. Ayala, 1996, J. Comput. Chem..

Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems

Philippe Y. Ayala, Gustavo E. Scuseria, G. Scuseria, 1999 .

Comprehensive Comparative Study Using Ab Initio Computational Approaches on the Structures of Cisplatin, Oxaliplatin and BNP3029 (A Novel Substituted Cyano Ligand-based Platinum Analogue) and Activation Energy Barriers for the Attack of Nucleophiles on Cisplatin and BNP3029 and their Monoaquated Der

P. Y. Ayala, F. Hausheer, K. Jair, 2014 .

Comprehensive Comparative Analysis of the Morphological Changes in a 12-mer DNA Oligonucleotide upon Platination by Cisplatin, Oxaliplatin and BNP3029 (a Substituted Cyano ligand-based Platinum analogue) using Molecular Dynamics Simulation Studies #

P. Y. Ayala, F. Hausheer, K. Jair, 2014 .

Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism

G. Scuseria, P. Y. Ayala, P. Constans, 2000 .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Michael J. Frisch, Philippe Y. Ayala, H. Bernhard Schlegel, 1996, J. Comput. Chem..

Accumulation of BNP7787 in human renal proximal tubule cells.

P. Y. Ayala, P. Petluru, F. Hausheer, 2011, Journal of pharmaceutical sciences.

Artificial Intelligence in Chemistry: Current Trends and Future Directions

Philippe Y. Ayala, Zachary J. Baum, Xiang Yu, 2021, J. Chem. Inf. Model..

Identification and treatment of internal rotation in normal mode vibrational analysis

Philippe Y. Ayala, H. Bernhard Schlegel, H. Schlegel, 1998 .

A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical

H. Schlegel, P. Y. Ayala, 1998 .

Atomic orbital Laplace-transformed second-order Møller–Plesset theory for periodic systems

Philippe Y. Ayala, Gustavo E. Scuseria, G. Scuseria, 2001 .

Novel covalent modification of human anaplastic lymphoma kinase (ALK) and potentiation of crizotinib-mediated inhibition of ALK activity by BNP7787

P. Y. Ayala, V. Nienaber, P. Petluru, 2015, OncoTargets and therapy.

Atom pair partitioning of the correlation energy

G. Scuseria, P. Y. Ayala, 2000 .

Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example

G. Scuseria, P. Y. Ayala, 2000, J. Comput. Chem..

Linear scaling coupled cluster and perturbation theories in the atomic orbital basis

Philippe Y. Ayala, Gustavo E. Scuseria, G. Scuseria, 1999 .

Mechanistic study of BNP7787-mediated cisplatin nephroprotection: modulation of human aminopeptidase N

S. Chen, P. Y. Ayala, P. Petluru, 2011, Cancer Chemotherapy and Pharmacology.

Analysis of BNP7787 thiol-disulfide exchange reactions in phosphate buffer and human plasma using microscale electrochemical high performance liquid chromatography.

P. Y. Ayala, Xinghai Chen, P. Petluru, 2009, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

Extrapolating the correlation energy

G. Scuseria, A. Savin, P. Y. Ayala, 1999 .

Using redundant internal coordinates to optimize equilibrium geometries and transition states

M. Frisch, H. Schlegel, P. Y. Ayala, 1996, J. Comput. Chem..

BNP7787 Forms Novel Covalent Adducts on Human Thioredoxin and Modulates Thioredoxin Activity

P. Y. Ayala, J. Badger, V. Nienaber, 2014 .

Novel covalent modification of human anaplastic lymphoma kinase (ALK) and potentiation of crizotinib-mediated inhibition of ALK activity by BNP7787

P. Y. Ayala, V. Nienaber, P. Petluru, 2015, OncoTargets and therapy.