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Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates

artículo científico publicado en 2008

Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

scientific article published on 01 January 1991

Alkaline hydrolysis of organophosphorus pesticides: the dependence of the reaction mechanism on the incoming group conformation

scientific article published on 20 June 2014

Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition

artículo científico publicado en 2017

Are Various σ-Hole Bonds Steered by the Same Mechanisms?

artículo científico publicado en 2017

Bottom-up nonempirical approach reducing search space in enzyme design guided by catalytic fields

artículo científico publicado en 2020

Catalytic Fields as a Tool to Analyze Enzyme Reaction Mechanism Variants and Reaction Steps

artículo científico publicado en 2021

Catalytic activity of aminoacyl tRNA synthetases and its implications for the origin of life. I. Aminoacyl adenylate formation in tyrosyl tRNA synthetase

artículo científico publicado en 1991

Computational study of the deamination reaction of cytosine with H2O and OH-

artículo científico publicado en 2006

Computer-aided design and activity prediction of leucine aminopeptidase inhibitors

scientific article published on 01 August 2000

Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

scientific article published on 01 September 1992

Differential transition-state stabilization in enzyme catalysis: quantum chemical analysis of interactions in the chorismate mutase reaction and prediction of the optimal catalytic field.

artículo científico publicado en 2004

Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study

artículo científico publicado en 2004

Efficient method for the generation and display of electrostatic potential surfaces from ab-initio wavefunctions

artículo científico publicado en 1991

Extreme Catalytic Power of Ketosteroid Isomerase Related to Reversal of Proton Dislocations in Hydrogen Bond Network

scientific article published on 15 April 2020

Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase?

artículo científico publicado en 2008

How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions

scientific article published on 01 May 2005

Interactions of 6-thioguanine in B-DNA: possible mechanism of its mutagenic action

artículo científico publicado en 1975

International conference: Modeling & Design of Molecular Materials--MDMM 2012 (September 10-14, 2012, Wrocław, Poland).

artículo científico publicado en 2013

International conference: Modeling and Design of Molecular Materials--MDMM 2010 (4-8 July 2010, Wrocław, Poland).

artículo científico publicado en 2011

International workshop on “Modeling interaction in biomolecules IV”, held in Hrubá Skála, 14-19 September 2009

artículo científico publicado el 1 de noviembre de 2010

Intriguing relations of interaction energy components in stacked nucleic acids

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances.

artículo científico publicado en 2013

Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

scientific article published on 01 January 1993

Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions

artículo científico publicado en 2007

Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase

artículo científico publicado en 2013

Origins of the activity of PAL and LAP enzyme inhibitors: toward ab initio binding affinity prediction

artículo científico publicado en 2005

Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study

artículo científico publicado en 2007

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model

artículo científico publicado en 2014

Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane

artículo científico publicado en 2006

Physical nature of interactions in charge-inverted hydrogen bonds

artículo científico publicado en 2012

Physical nature of interactions within the active site of cytosine-5-methyltransferase

artículo científico publicado en 2006

Physical nature of intermolecular interactions in [BMIM][PF6] ionic liquid

artículo científico publicado en 2014

Physical nature of intermolecular interactions within cAMP-dependent protein kinase active site: differential transition state stabilization in phosphoryl transfer reaction.

artículo científico publicado en 2008

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

scientific article published on 01 January 1993

Predicting substituent effects on activation energy changes by static catalytic fields

artículo científico publicado en 2017

Quantitative classification of covalent and noncovalent H-bonds

artículo científico publicado en 2006

Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase

Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants.

artículo científico publicado en 2017

Robust Predictive Power of the Electrostatic Term at Shortened Intermolecular Distances

Sequence-selectivity of 5,11-dimethyl-5H-indolo[2,3-b]quinoline binding to DNA. Footprinting and molecular modeling studies.

artículo científico publicado en 2000

Synthesis, and cytotoxic activity of some novel indolo[2,3-b]quinoline derivatives: DNA topoisomerase II inhibitors

scientific article published on 01 November 1999

The Ethidium–UA/AU Intercalation Site: Effect of Model Fragmentation and Backbone Charge State

article

The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity

artículo científico publicado en 2007

The nature of interactions in the ionic crystal of 3-pentenenitrile, 2-nitro-5-oxo, ion(-1), sodium

artículo científico publicado en 2005

The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study

artículo científico publicado en 2006

Tracking molecular charge distribution along reaction paths with atomic multipole moments

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

artículo científico publicado en 2004

Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling

artículo científico publicado en 2011

Universal short-range ab initio atom-atom potentials for interaction energy contributions with an optimal repulsion functional form

artículo científico publicado en 2015

Usefulness of one electron properties in the study of the nitromethane-to-methyl nitrite rearrangement

artículo científico publicado en 1994