C. Ghio

发表

A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS

U. Singh, P. Kollman, D. Case, 1984 .

A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS

U. Singh, P. Kollman, D. Case, 1984 .

Side Chain Dynamics and Alternative Hydrogen Bonding in the Mechanism of Protein Thermostabilization

C. Ghio, N. N. Khechinashvili, A. Kabanov, 2006, Journal of biomolecular structure & dynamics.

Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules

C. Ghio, G. Alagona, P. Nagy, 2004 .

Monte Carlo simulation studies of the solvation of ions. 1. Acetate anion and methylammonium cation

P. Kollman, C. Ghio, G. Alagona, 1986 .

The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene

C. Ghio, G. Alagona, 2012, Theoretical Chemistry Accounts.

Dependence of the wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide

C. Ghio, G. Alagona, 2010 .

Chemical reaction mechanisms in vacuo, in solution and in enzyme fields: isomerization catalyzed by triose phosphate isomerase (TIM)

P. Kollman, C. Ghio, G. Alagona, 1996 .

Monte Carlo simulation studies of the solvation of ions. 2. Glycine zwitterion

P. Kollman, C. Ghio, G. Alagona, 1988 .

Monte Carlo Simulation Studies of the Solvation of Ions. Part 1. Acetate‐Anion and Methylammonium Cation

P. Kollman, C. Ghio, G. Alagona, 1986 .

Comparative study of imidazole hydration: Ab initio and electrostatic calculations vs. Cambridge structural database analysis

C. Ghio, G. Alagona, P. Nagy, 1990 .

Theoretical Studies on the Conformation of Protonated Dopamine in the Gas Phase and in Aqueous Solution

C. Ghio, G. Alagona, P. Nagy, 1999 .

Rhodium-catalyzed deuterioformylation of the ketal-masked β-isophorone : Evidence for a tertiary alkyl rhodium intermediate as a precursor of the main reaction product acetaldehyde derivative

C. Ghio, G. Alagona, M. Marchetti, 2009 .

Computational Results Provide a Synthetically Unprecedented Explanation for the β‐Regioselectivity in the Rh‐Catalyzed Hydroformylation of Vinylidenic Substrates

C. Ghio, G. Alagona, R. Lazzaroni, 2009 .

Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process

C. Ghio, G. Alagona, S. Rocchiccioli, 2007, Journal of molecular modeling.

Ab initio studies of free and monohydrated carboxylic acids in the gas phase

C. Ghio, G. Alagona, Douglas A. Smith, 1994 .

Continuum solvent effects on various isomers of bilirubin

C. Ghio, G. Alagona, S. Monti, 2000 .

The effect of small substituents on the properties of indole. An ab initio 6-31G* study 1 Dedicated

C. Ghio, G. Alagona, S. Monti, 1998 .

The effect of substitution on the properties of a chemical group

C. Ghio, J. Tomasi, E. Scrocco, 1978 .

The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: An examination of the basis set dependence

C. Ghio, G. Alagona, J. Tomasi, 1987 .

The effect of «full» and «limited» counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimers

C. Ghio, G. Alagona, J. Tomasi, 1987 .

The influence of the basis set on the evaluation of conformational energies for small organic solutes in aqueous solutions

C. Ghio, G. Alagona, R. Bonaccorsi, 1986 .

The effect of substitution on the properties of a chemical group

C. Ghio, J. Tomasi, E. Scrocco, 1980 .

The Effect of Intramolecular Interactions on the Transferability Properties of Localized Descriptions of Chemical Groups

C. Ghio, R. Bonaccorsi, J. Tomasi, 1980 .

Basis set superposition errors for Slater vs. gaussian basis functions in H-bond interactions

C. Ghio, G. Alagona, 1995 .

Cation migration between two unequivalent sites in 4-cyano pyridine alkali metal ion pairs

C. Ghio, C. Corvaja, L. Pasimeni, 1978 .

Neutral organic lewis acids of π type

C. Ghio, J. Tomasi, R. Cammi, 1986 .

4-Diazinyl- and 4-pyridinylimidazoles: potent angiotensin II antagonists. A study of their activity and computational characterization.

C. Ghio, G. Alagona, A. Subissi, 1995, Journal of medicinal chemistry.

The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challenge.

C. Ghio, G. Alagona, P. Nagy, 2010, Physical chemistry chemical physics : PCCP.

Keto‐enol tautomerism in linear and cyclic β‐diketones: A DFT study in vacuo and in solution

C. Ghio, G. Alagona, 2008 .

Quantum mechanical study of stereoselectivity in the oxazaborolidine-catalyzed reduction of acetophenone.

C. Ghio, G. Alagona, M. Persico, 2003, Journal of the American Chemical Society.

B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity

C. Ghio, G. Alagona, S. Monti, 2004 .

Markedly different selectivity in the rhodium catalyzed hydroformylation of vinyl olefins containing a chiral alkoxy or alkyl group: good agreement between theory and experiment

C. Ghio, G. Alagona, R. Lazzaroni, 2004 .

An analysis of the interaction energy in some SN2 reactions

C. Ghio, G. Alagona, J. Tomasi, 1982 .

Ab Initio Investigation of the Methylimidazole-Indole Complexes as Models of the Histidine-Tryptophan Pair

C. Ghio, G. Alagona, S. Monti, 1998 .

Free energy landscapes in THF for the wittig reaction of acetaldehyde and triphenylphosphonium ylide

C. Ghio, G. Alagona, 2010 .

Stepwise versus concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide

C. Ghio, G. Alagona, 2009 .

Bifurcated vs. linear hydrogen bonds: dimethyl phosphate and formate anion interactions with water

P. Kollman, C. Ghio, G. Alagona, 1983 .

Ab initio relative stability of a few conformers of bilirubinin vacuo and in aqueous solution (PCM)

C. Ghio, G. Alagona, R. Pratesi, 1998 .

Rhodium-catalyzed hydroformylation of ketal-masked β-isophorone: computational explanation for the unexpected reaction evolution of the tertiary Rh-alkyl via an exocyclic β-elimination derivative.

C. Ghio, G. Alagona, 2015, The journal of physical chemistry. A.

Theoretical calculations on the 1:1 complexes of N-aromatics with water

C. Ghio, G. Alagona, P. Nagy, 1989 .

The protonation of three-membered ring molecules Theab initio SCF versus the electrostatic picture of the proton approach

C. Ghio, J. Tomasi, 1973 .

Theoretical studies of the 2- and 4-hydroxybenzoic acid with competing hydrogen bonds in the gas phase and aqueous solution

C. Ghio, G. Alagona, W. Dunn, 1993 .

On a semiclassical interpretation of inter‐ and intramolecular interactions

C. Ghio, R. Bonaccorsi, J. Tomasi, 1984 .

The effect of intramolecular H-bonds on the aqueous solution continuum description of the N-protonated form of dopamine

C. Ghio, G. Alagona, 1996 .

Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin.

C. Ghio, G. Alagona, P. Nagy, 2005, Journal of chemical theory and computation.

Theoretical conformational analysis for neurotransmitters in the gas phase and in aqueous solution. Norepinephrine.

C. Ghio, G. Alagona, K. Takács-Novák, 2003, Journal of the American Chemical Society.

Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes

C. Ghio, G. Alagona, 2007 .

Interplay of intra‐ and intermolecular H‐bonds for the addition of a water molecule to the neutral and N‐protonated forms of noradrenaline

C. Ghio, G. Alagona, 2002 .

Noncovalent interactions of medium strength. A revised interpretation and examples of its applications

C. Ghio, G. Alagona, J. Tomasi, 1989 .

A Reappraisal of the Hydrogen Bonding Interaction Obtained by Combining Energy Decomposition Analyses and Counterpoise Corrections

C. Ghio, G. Alagona, J. Tomasi, 1988 .

Semiclassical models in theoretical chemistry. Some results and future prospects

C. Ghio, G. Alagona, R. Bonaccorsi, 1986 .

Molecular interactions in a homogeneous electric field: the (HF)2 complex

C. Ghio, G. Alagona, J. Tomasi, 1993 .

Basis set validation for polyatomic cation-water interactions

C. Ghio, G. Alagona, A. Biagi, 1992 .

The effect of diffuse functions on minimal basis set superposition errors for H‐bonded dimers

C. Ghio, G. Alagona, 1990 .

Theoretical calculations on 1,2-ethanediol. 2. Equilibrium of the gauche conformers with and without an intramolecular hydrogen bond in aqueous solution

C. Ghio, G. Alagona, W. Dunn, 1992 .

On the acidic properties of compounds with CC or NN electrophilic double bonds

C. Ghio, J. Tomasi, B. Sillion, 1986 .

The intramolecular mechanism for the second proton transfer in triosephosphate isomerase (TIM): A QM/FE approach

Peter A. Kollman, Giuliano Alagona, Caterina Ghio, 2003, J. Comput. Chem..

Ab initio and density functional evaluations of the molecular conformations of beta-caryophyllene and 6-hydroxycaryophyllene.

C. Ghio, G. Alagona, L. Toma, 2000, The Journal of organic chemistry.

Ab initio modeling of competitive drug–drug interactions: 5-fluorouracil dimers in the gas phase and in solution

C. Ghio, G. Alagona, S. Monti, 2001 .

Ab initio study of preferential interactions between aromatic side chains

C. Ghio, G. Alagona, S. Monti, 1999 .

Effect of counterpoise corrections on the components of the interaction energy in the formate-, acetate-, and phosphate-water dimers: a study of basis set effects

C. Ghio, G. Alagona, J. Tomasi, 1989 .

Semiclassical Interpretation of Intramolecular Interactions

C. Ghio, G. Alagona, R. Bonaccorsi, 1991 .

Non-covalent interactions in bimolecular up to mesoscopic systems

C. Ghio, G. Alagona, R. Bonaccorsi, 1990 .

An appraisal of solvation effects on chemical functional groups: The amidic and the esteric linkages

Jacopo Tomasi, Giuliano Alagona, Caterina Ghio, 1990 .

Towards a unified view of the description of internal and external fields acting on chemical functional groups

C. Ghio, G. Alagona, R. Bonaccorsi, 1988 .

Investigation of alkyl metal intermediate formation in the rhodium-catalyzed hydroformylation: Experimental and theoretical approaches

C. Ghio, G. Alagona, R. Lazzaroni, 2010 .

Alkyl-rhodium transition state stabilities as a tool to predict regio- and stereoselectivity in the hydroformylation of chiral substrates

C. Ghio, G. Alagona, 2005 .

High linear regioselectivity in the rhodium-catalyzed hydro(deuterio)formylation of 3,4,4-trimethylpent-1-ene: The role of β-hydride elimination

C. Ghio, G. Alagona, R. Lazzaroni, 2012 .

Protonated serotonin conformational landscape in vacuo and in aqueous solution (IEF-PCM): Role of correlation effects and monohydration

C. Ghio, G. Alagona, 2006 .

Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO)

C. Ghio, G. Alagona, 2001 .

A Theoretical Study on Reaction Pathways to Carbanions

Giuliano Alagona, Caterina Ghio, Alessandro Agresti, 2000, Comput. Chem..

A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine

C. Ghio, G. Alagona, S. Monti, 2007 .

Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding

C. Ghio, A. Maritan, P. Carloni, 2006 .

N-allylpyrrole as a bifunctional precursor to electrically conducting and filmable organic polymers: synthesis and preliminary characterization

C. Ghio, G. Alagona, A. Colligiani, 1994 .

Quantum mechanical and molecular mechanical studies on a model for the dihydroxyacetone phosphate-glyceraldehyde phosphate isomerization catalyzed by triose phosphate isomerase (TIM)

P. Kollman, C. Ghio, G. Alagona, 1984 .

DO ENZYMES STABILIZE TRANSITION STATES BY ELECTROSTATIC INTERACTIONS OR PKA BALANCE : THE CASE OF TRIOSE PHOSPHATE ISOMERASE (TIM) ?

P. Kollman, C. Ghio, G. Alagona, 1995 .

Conformational preferences of a few enkephalin unsaturated analogs

C. Ghio, G. Alagona, G. Ciuffo, 1994 .

Force field parameters for molecular mechanical simulation of dehydroamino acid residues

C. Ghio, G. Alagona, C. Pratesi, 1991 .

The Effects of the Crystal Lattice on the Electronic Distribution of the Nitrite Ion in the Ferroelectric Phase of Na2NO2

C. Ghio, J. Tomasi, E. Scrocco, 1976 .

5-fluorouracil dimers in aqueous solution: molecular dynamics in water and continuum solvation*

C. Ghio, G. Alagona, S. Monti, 2002 .

Ab Initio Theoretical Methods for Studying Intermolecular Forces

C. Ghio, G. Alagona, 2003 .

Ab Initio Evaluation of the Strength of Hydrogen Bonding and Stacking Interactions

C. Ghio, G. Alagona, 2003 .

Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach

Riccardo Leonardi, Alessandro Giolitti, Giuliano Alagona, 2007, J. Comput. Aided Mol. Des..

Bifurcated vs. linear hydrogen bonds: dimethyl phosphate and formate anion interactions with water

P. Kollman, C. Ghio, G. Alagona, 1983 .

Ab Initio Studies on N-Methylacetamide

C. Ghio, G. Alagona, V. Villani, 1998 .

Is the bias introduced in a FEP calculation by parameterizing a QM reaction acceptable? Comparison with Car–Parrinello MD/AMBER results for the second proton transfer in triosephosphate isomerase (TIM)

C. Ghio, G. Alagona, S. Campanile, 2005 .

Stability of a constrained peptide-based antagonist of neurokinin A, as described by ab initio, semiempirical and empirical calculations

C. Ghio, G. Alagona, S. Monti, 1998 .

Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study.

C. Ghio, G. Alagona, 2009, Physical chemistry chemical physics : PCCP.

The catalytic effect of water on the keto-enol tautomerism. Pyruvate and acetylacetone: a computational challenge.

C. Ghio, G. Alagona, P. Nagy, 2010, Physical chemistry chemical physics : PCCP.

Simple model for the effect of Glu165----Asp165 mutation on the rate of catalysis in triose phosphate isomerase.

P A Kollman, P. Kollman, C. Ghio, 1986, Journal of molecular biology.