artículo académico

• Infrared spectroscopy reveals metal-independent carbonic anhydrase activity in crotonyl-CoA carboxylase/reductase.  CHEMICAL SCIENCE.  15(13):4960-4968. 2024
• Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  64(8):3269-3277. 2024
• Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  63(24):7808-7815. 2023
• Covalent Adduct Formation as a Strategy for Efficient CO2 Fixation in Crotonyl-CoA Carboxylases/Reductases.  ACS CATALYSIS.  13(9):6230-6241. 2023
• CARBON DIOXIDE FIXATION IN RUBISCO IS PROTONATION-STATE-DEPENDENT AND IRREVERSIBLE.  ACS CATALYSIS.  12(15):9418-9429. 2022
• CONSTRAINED ITERATIVE HIRSHFELD CHARGES: A VARIATIONAL APPROACH.  JOURNAL OF CHEMICAL PHYSICS.  156(19). 2022
• ENE-ADDUCTS FROM 1,4-DIHYDROPYRIDINES AND ALPHA,BETA-UNSATURATED NITRILES: ASYNCHRONOUS TRANSITION STATES DISPLAYING AROMATIC FEATURES.  ORGANIC & BIOMOLECULAR CHEMISTRY.  20(44):8662-8671. 2022
• INTERSUBUNIT COUPLING ENABLES FAST CO2-FIXATION BY REDUCTIVE CARBOXYLASES.  ACS CENTRAL SCIENCE.  8(8):1091-1101. 2022
• NONBONDED FORCE FIELD PARAMETERS FROM MINIMAL BASIS ITERATIVE STOCKHOLDER PARTITIONING OF THE MOLECULAR ELECTRON DENSITY IMPROVE CB7 HOST-GUEST AFFINITY PREDICTIONS.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  62(17):4162-4174. 2022
• IODATA: A PYTHON LIBRARY FOR READING, WRITING, AND CONVERTING COMPUTATIONAL CHEMISTRY FILE FORMATS AND GENERATING INPUT FILES.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  42(6):458-464. 2021
• LONG-RANGE STRUCTURAL DEFECTS BY PATHOGENIC MUTATIONS IN MOST SEVERE GLUCOSE-6-PHOSPHATE DEHYDROGENASE DEFICIENCY.  PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA.  118(4). 2021
• MOLECULAR ENVIRONMENT-SPECIFIC ATOMIC CHARGES IMPROVE BINDING AFFINITY PREDICTIONS OF SAMPL5 HOST-GUEST SYSTEMS.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  61(9):4462-4474. 2021
• ATOM-CONDENSED FUKUI FUNCTION IN CONDENSED PHASES AND BIOLOGICAL SYSTEMS AND ITS APPLICATION TO ENZYMATIC FIXATION OF CARBON DIOXIDE.  JOURNAL OF PHYSICAL CHEMISTRY A.  124(5):849-857. 2020
• DFT BENCHMARK STUDY OF THE O-O BOND DISSOCIATION ENERGY IN PEROXIDES VALIDATED WITH HIGH-LEVEL AB INITIO CALCULATIONS.  THEORETICAL CHEMISTRY ACCOUNTS.  139(7). 2020
• ELECTRONIC STRUCTURE BENCHMARK CALCULATIONS OF CO(2) FIXING ELEMENTARY CHEMICAL STEPS IN RUBISCO USING THE PROJECTOR-BASED EMBEDDING APPROACH.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  41(24):2151-2157. 2020
• HIGH LEVEL AB INITIO BINDING ENERGY DISTRIBUTION OF MOLECULES ON INTERSTELLAR ICES: HYDROGEN FLUORIDE.  MOLECULAR ASTROPHYSICS.  21. 2020
• SAMPL6 OCTANOL-WATER PARTITION COEFFICIENTS FROM ALCHEMICAL FREE ENERGY CALCULATIONS WITH MBIS ATOMIC CHARGES.  JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN.  34(4):327-334. 2020
• AWAKENING THE SLEEPING CARBOXYLASE FUNCTION OF ENZYMES: ENGINEERING THE NATURAL CO2-BINDING POTENTIAL OF REDUCTASES.  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.  141(25):9778-9782. 2019
• CONFORMATIONAL SAMPLING AND POLARIZATION OF ASP26 IN PK A CALCULATIONS OF THIOREDOXIN.  PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS.  1-11. 2019
• ELECTRONIC STRUCTURE BENCHMARK CALCULATIONS OF INORGANIC AND BIOCHEMICAL CARBOXYLATION REACTIONS.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  1-13. 2019
• FOUR AMINO ACIDS DEFINE THE CO2 BINDING POCKET OF ENOYL-COA CARBOXYLASES/REDUCTASES.  PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA.  116(28):13964-13969. 2019
• A SYSTEMATIC ELECTRONIC STRUCTURE STUDY OF THE O-O BOND DISSOCIATION ENERGY OF HYDROGEN PEROXIDE AND THE ELECTRON AFFINITY OF THE HYDROXYL RADICAL.  THEORETICAL CHEMISTRY ACCOUNTS.  137(9):1-11. 2018
• CATALYTIC REACTION MECHANISM IN NATIVE AND MUTANT CATECHOL-O-METHYLTRANSFERASE FROM THE ADAPTIVE STRING METHOD AND MEAN REACTION FORCE ANALYSIS.  JOURNAL OF PHYSICAL CHEMISTRY B.  122(38):8861-8871. 2018
• COMMUNICATION: PHOTOINDUCED CARBON DIOXIDE BINDING WITH SURFACE-FUNCTIONALIZED SILICON QUANTUM DOTS.  JOURNAL OF CHEMICAL PHYSICS.  148(14):1-6. 2018
• GLOBAL AND LOCAL REACTIVITY DESCRIPTORS BASED ON QUADRATIC AND LINEAR ENERGY MODELS FOR ,-UNSATURATED ORGANIC COMPOUNDS.  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.  118(20):1-13. 2018
• HYDRATION FREE ENERGIES IN THE FREESOLV DATABASE CALCULATED WITH POLARIZED ITERATIVE HIRSHFELD CHARGES.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  58(9):1779-1797. 2018
• INFORMATION-THEORETIC APPROACHES TO ATOMS-IN-MOLECULES: HIRSHFELD FAMILY OF PARTITIONING SCHEMES.  JOURNAL OF PHYSICAL CHEMISTRY A.  122(17):4219-4245. 2018
• PARTITION COEFFICIENTS OF METHYLATED DNA BASES OBTAINED FROM FREE ENERGY CALCULATIONS WITH MOLECULAR ELECTRON DENSITY DERIVED ATOMIC CHARGES.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  39(22):1728-1737. 2018
• AN EXPLICIT APPROACH TO CONCEPTUAL DENSITY FUNCTIONAL THEORY DESCRIPTORS OF ARBITRARY ORDER.  CHEMICAL PHYSICS LETTERS.  660:307-312. 2016
• CONFORMATIONAL SUBSTRATE SELECTION CONTRIBUTES TO THE ENZYMATIC CATALYTIC REACTION MECHANISM OF PIN1.  JOURNAL OF PHYSICAL CHEMISTRY B.  120(49):12444-12453. 2016
• EXTENDING THE HALOGEN-BONDED SUPRAMOLECULAR SYNTHON CONCEPT TO 1,3,4-OXADIAZOLE DERIVATIVES.  CRYSTENGCOMM.  18(1):42-47. 2016
• REACTION ELECTRONIC FLUX AND ITS ROLE IN DNA INTRAMOLECULAR PROTON TRANSFERS.  JOURNAL OF MOLECULAR MODELING.  22(145):1-10. 2016
• THE EFFECT OF THE ENVIRONMENT ON THE METHYL TRANSFER REACTION MECHANISM BETWEEN TRIMETHYLSULFONIUM AND PHENOLATE.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  18:24033-24042. 2016
• THE LOCAL RESPONSE OF GLOBAL DESCRIPTORS.  THEORETICAL CHEMISTRY ACCOUNTS.  136(1):1-9. 2016
• A CONSISTENT S-ADENOSYLMETHIONINE FORCE FIELD IMPROVED BY DYNAMIC HIRSHFELD-I ATOMIC CHARGES FOR BIOMOLECULAR SIMULATION.  JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN.  29:951-961. 2015
• CHARGE SEPARATION AND ISOLATION IN STRONG WATER DROPLET IMPACTS.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  17:6858-6864. 2015
• HYDROGEN BOND DYNAMICS OF SUPERHEATED WATER AND METHANOL BY ULTRAFAST IR-PUMP AND EUV-PHOTOELECTRON PROBE SPECTROSCOPY.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  16(36):19365-19375. 2014
• ON THE ELECTRON AFFINITY OF CYTOSINE IN BULK WATER AND AT HYDROPHOBIC AQUEOUS INTERFACE.  JOURNAL OF MOLECULAR MODELING.  20:2453-2459. 2014
• THE INFLUENCE OF SER-154, CYS-113, AND THE PHOSPHORYLATED THREONINE RESIDUE ON THE CATALYTIC REACTION MECHANISM OF PIN1.  JOURNAL OF PHYSICAL CHEMISTRY B.  118(33):9871-9880. 2014
• HOW DOES PIN1 CATALYZE THE CIS-TRANS PROPYL PEPTIDE BOND ISOMERIZATION? A QM/MM AND MEAN REACTION FORCE STUDY.  THE JOURNAL OF PHYSICAL CHEMISTRY.  116:12972-12979. 2012
• UNDERSTANDING THE PHYSICS AND CHEMISTRY OF REACTION MECHANISMS FROM ATOMIC CONTRIBUTIONS: A REACTION FORCE PERSPECTIVE.  JOURNAL OF PHYSICAL CHEMISTRY A.  116(27):7419-7423. 2012