J. Mavri

发表

Simulation of tunneling in enzyme catalysis by combining a biased propagation approach and the quantum classical path method: application to lipoxygenase.

A. Warshel, M. Olsson, Hanbin Liu, 2008, The journal of physical chemistry. B.

Application of chromogenic reagents in surface plasmon resonance (SPR).

P. Raspor, J. Mavri, M. Franko, 2007, Biosensors & bioelectronics.

The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes

Carmen Domene, Janez Mavri, C. Domene, 2016, Front. Neurosci..

Computational design and characterization of nanobody-derived peptides that stabilize the active conformation of the β2-adrenergic receptor (β2-AR)

N. Veljkovic, S. Glišić, M. Vrecl, 2019, Scientific Reports.

Microwave catalysis through rotationally hot reactive species.

Urban Bren, Janez Mavri, J. Mavri, 2008, The journal of physical chemistry. A.

Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine

Mateusz Z. Brela, M. Boczar, J. Mavri, 2019, Molecules.

Relevance of Hydrogen Bonds for the Histamine H2 Receptor-Ligand Interactions: A Lesson from Deuteration†

M. Kržan, R. Vianello, J. Mavri, 2020, Biomolecules.

Modelling of ligand–receptor interactions: ab-initio and DFT calculations of solvent reaction field effects on methylated ammonium–π and –acetate complexes

J. Mavri, D. Hadzi, 2001 .

Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.

J. Mavri, A. Koll, J. Panek, 2007, The Journal of chemical physics.

How are Biogenic Amines Metabolized by Monoamine Oxidases

R. Vianello, J. Mavri, Matej Repič, 2012 .

Irreversible Inhibition of Monoamine Oxidase B by the Antiparkinsonian Medicines Rasagiline and Selegiline: A Computational Study

M. Kržan, R. Vianello, J. Mavri, 2011 .

Hydrogen bonding in picolinic acid N-oxide. Part II: A proposal for dissipative laser driven proton transfer dynamics

J. Mavri, N. Došlić, J. Stare, 2001 .

Strong intramolecular hydrogen bonds. Part I. Vibrational frequencies of the OH group in some picolinic acid N-oxides predicted from DFT calculated potentials and located in the infrared spectra

Gabriela Ambrozic, J. Mavri, D. Hadzi, 2000 .

Carcinogenicity of acrylamide: a computational study.

J. Mavri, U. Bren, Agata Kranjc, 2008, Journal of agricultural and food chemistry.

Empirical Valence Bond Simulations of the Hydride-Transfer Step in the Monoamine Oxidase A Catalyzed Metabolism of Noradrenaline.

R. Vianello, J. Mavri, Miha Purg, 2016, The journal of physical chemistry. B.

Path Integral Simulation of the H/D Kinetic Isotope Effect in Monoamine Oxidase B Catalyzed Decomposition of Dopamine.

Z. Chu, R. Vianello, J. Mavri, 2016, The journal of physical chemistry. B.

Liquid-Crystalline Complexes of Polyurethane Containing an Isonicotinamide Moiety with 4-Dodecyloxybenzoic Acid

Gabriela Ambrozic, J. Mavri, M. Žigon, 2002 .

Molecular Dynamics with Nonadiabatic Transitions: A Comparison of Methods

J. Mavri, 2000 .

Influence of solvation on the hydrogen bond in hydrogen malonate An ab initio and semiempirical study

J. Mavri, D. Hadzi, 1998 .

In Silico Selection Approach to Develop DNA Aptamers for a Stem-like Cell Subpopulation of Non-small Lung Cancer Adenocarcinoma Cell Line A549

H. Ulrich, A. A. Nery, J. Mavri, 2018, Radiology and oncology.

Miniaturized Aptamer-Based Assays for Protein Detection

L. Casalis, J. Mavri, P. Capaldo, 2016 .

Simultaneous integration of mixed quantum‐classical systems by density matrix evolution equations using interaction representation and adaptive time step integrator

Janez Mavri, H. Berendsen, M. Lensink, 1996, Journal of computational chemistry.

Approach to nonadiabatic transitions by density matrix evolution and molecular dynamics simulations

H. Berendsen, J. Mavri, 1996 .

Ab initio SCF and mølleb-plesset calculations on the hydrogen bond in hydrogen malonate: effects of neighbour ions and polarizable medium

J. Mavri, M. Hodošček, D. Hadzi, 1990 .

TREATMENT OF INELASTIC-COLLISIONS OF A PARTICLE WITH A QUANTUM HARMONIC-OSCILLATOR BY DENSITY-MATRIX EVOLUTION

H. Berendsen, M. Lensink, J. Mavri, 1994 .

TREATMENT OF NONADIABATIC TRANSITIONS BY DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS

H. Berendsen, J. Mavri, 1994 .

Engineering a pH responsive pore forming protein

S. Scheuring, G. Anderluh, Y. Ruan, 2017, Scientific Reports.

Calculations by the semi-ab initio method SAM1 on some hydrogen-bonded systems

J. Mavri, D. Hadzi, J. Koller, 1997 .

On the fundamental difference in the thermodynamics of agonist and antagonist interactions with beta-adrenergic receptors and the mechanism of entropy-driven binding.

J. Mavri, D. Kocjan, D. Hadzi, 1990, Biochemical pharmacology.

Local Anesthetics Transfer Across the Membrane: Reproducing Octanol-Water Partition Coefficients by Solvent Reaction Field Methods.

J. Mavri, N. Umek, Hana Kavčič, 2021, Acta chimica Slovenica.

Dissolution of Boron in Lithium Melt

S. Pejovnik, M. Bele, A. Meden, 1995 .

The E ﬀ ect of Deuteration on the H 2 Receptor Histamine Binding Proﬁle: A Computational Insight into Modiﬁed Hydrogen Bonding Interactions

R. Vianello, L. Hok, J. Mavri, 2020 .

Determination of the interaction between glimepiride and hyperbranched polymers in solid dispersions.

J. Grdadolnik, J. Mavri, E. Žagar, 2011, Journal of pharmaceutical sciences.

Nmr and molecular dynamics study of four carbocyclic muramyl dipeptide analogues

P. Pristovsek, J. Mavri, D. Hadzi, 1993 .

Quantitative cell wall protein profiling of invasive and non-invasive Saccharomyces cerevisiae strains.

J. Zupan, P. Raspor, J. Mavri, 2009, Journal of microbiological methods.

Computational Insights into β-Carboline Inhibition of Monoamine Oxidase A

J. Mavri, A. Perdih, M. Sollner Dolenc, 2022, Molecules.

INFLUENCE OF SOLVENT ON INTRAMOLECULAR PROTON-TRANSFER IN HYDROGEN MALONATE - MOLECULAR-DYNAMICS SIMULATION STUDY OF TUNNELING BY DENSITY-MATRIX EVOLUTION AND NONEQUILIBRIUM SOLVATION

W. Vangunsteren, H. Berendsen, J. Mavri, 1993 .

CALCULATION OF THE PROTON-TRANSFER RATE USING DENSITY-MATRIX EVOLUTION AND MOLECULAR-DYNAMICS SIMULATIONS - INCLUSION OF THE PROTON EXCITED-STATES

H. Berendsen, J. Mavri, 1995 .

Brunner syndrome caused by point mutation explained by multiscale simulation of enzyme reaction

J. Mavri, Alja Prah, J. Stare, 2022, Scientific reports.

Evidence for a Cyanine Link Between Propargylamine Drugs and Monoamine Oxidase Clarifies the Inactivation Mechanism

R. Ramsay, J. Marco-Contelles, J. Mavri, 2018, Front. Chem..

Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study

Dusanka Janezic, Matej Praprotnik, Janez Mavri, 2004 .

The Chemistry of Neurodegeneration: Kinetic Data and Their Implications

R. Vianello, J. Mavri, Matej Repič, 2015, Molecular Neurobiology.

Electrostatics as the Driving Force Behind the Catalytic Function of the Monoamine Oxidase A Enzyme Confirmed by Quantum Computations

J. Mavri, Alja Prah, J. Stare, 2019, ACS Catalysis.

Towards phase transferable potential functions: Methodology and application to nitrogen

David van der Spoel, Herman J. C. Berendsen, Peter C. Jordan, 1995, The Journal of Chemical Physics.

Molecular interactions of 1,4-dihydropyridine derivatives with selected organic solvents : A volumetric, spectroscopic and computational study

S. Srčič, J. Mavri, A. Zega, 2008 .

Nitroso-naphthol quinone-monooxime tautomeric equilibrium revisited: evidence for oximo group isomerization

J. Mavri, A. Kržan, 2002 .

Ion pair formation of phosphorylated amino acids and lysine and arginine side chains: A theoretical study

H. Vogel, J. Mavri, 1996, Proteins.

Car-Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate.

J. Mavri, J. Stare, Gordana Pirc, 2010, The Journal of chemical physics.

Car-Parrinello simulation of the vibrational spectrum of a medium strong hydrogen bond by two-dimensional quantization of the nuclear motion: application to 2-hydroxy-5-nitrobenzamide.

Mateusz Z. Brela, M. Wójcik, M. Boczar, 2012, The journal of physical chemistry. B.

Hydrogen bond dynamics of histamine monocation in aqueous solution: Car-Parrinello molecular dynamics and vibrational spectroscopy study.

J. Grdadolnik, Z. Maksić, R. Vianello, 2011, The journal of physical chemistry. B.

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

Janez Mavri, A. Warshel, S. C. Kamerlin, 2010, FEBS letters.

Structure and vibrational dynamics of hydrogen bond in hydrogenbissulfate anion in the gas phase and in the solid state: A computational study

J. Mavri, J. Stare, Katarina Demšar, 2007 .

Hydrogen bonding in complex of serine with histidine: computational and spectroscopic study of model compounds

Z. Maksić, R. Vianello, B. Kovačević, 2004 .

Why Monoamine Oxidase B Preferably Metabolizes N-Methylhistamine over Histamine: Evidence from the Multiscale Simulation of the Rate-Limiting Step

R. Vianello, J. Mavri, J. Stare, 2022, International journal of molecular sciences.

Ab initio calculations on structure and hydrogen bonding in hydrogen diformate using various basis sets

J. Mavri, M. Hodošček, D. Hadzi, 1991 .

Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment.

J. Mavri, D. Hadzi, I. Košir, 2004, Journal of the American Chemical Society.

EVB Simulations of the Catalytic Activity of Monoamine Oxidases: From Chemical Physics to Neurodegeneration

R. Vianello, J. Mavri, 2017 .

Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

S. C. Kamerlin, R. Vianello, F. Duarte, 2014, Proteins.

Examining electrostatic preorganization in monoamine oxidases A and B by structural comparison and pKa calculations.

R. Vianello, J. Mavri, Miha Purg, 2014, The journal of physical chemistry. B.

Dopamine Autoxidation Is Controlled by Acidic pH

Janez Mavri, Nejc Umek, M. Sostaric, 2018, Front. Mol. Neurosci..

Interaction Between Acetic Acid and Methylamine in Water Molecular Dynamics and AB-Initio MO Studies

J. Mavri, D. Hadzi, 1992 .

Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B.

Shina Caroline Lynn Kamerlin, R. Vianello, J. Mavri, 2012, Journal of chemical theory and computation.

Reaction between Ellagic Acid and an Ultimate Carcinogen

Philippe Huetz, Janez Mavri, Nasim Mavaddat, 2005, J. Chem. Inf. Model..

COVID-19 infection and neurodegeneration: Computational evidence for interactions between the SARS-CoV-2 spike protein and monoamine oxidase enzymes

R. Vianello, L. Hok, J. Mavri, 2022, Computational and Structural Biotechnology Journal.

Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A.

J. Mavri, Peter Ogrin, Alja Prah, 2020, Physical chemistry chemical physics : PCCP.

Potential Energy Shape for the Proton Motion in Hydrogen Bonds Reflected in Infrared and NMR Spectra

L. Sobczyk, J. Mavri, G. Denisov, 2006 .

Do all pieces make a whole? Thiele cumulants and the free energy decomposition

Urban Bren, Matevž Bren, Jan Florián, 2007 .

How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step

R. Vianello, J. Mavri, Miha Purg, 2020, The journal of physical chemistry. B.

Insights into enzyme point mutation effect by molecular simulation: phenylethylamine oxidation catalyzed by monoamine oxidase A.

Jernej Stare, Janez Mavri, Miha Purg, 2016, Physical chemistry chemical physics : PCCP.

Tautomerism, protonation, and interaction with formiate, of phenyliminoimidazoline and benzylimidazolidine: AM1 and ab initio 4–31G calculations

J. Mavri, D. Hadzi, 1990 .

Intramolecular hydrogen bonding in acid malonates. Infrared, NMR and ab initio MO investigations

J. Mavri, D. Hadzi, J. Kidrič, 1990 .

Why does the Y326I mutant of monoamine oxidase B decompose an endogenous amphetamine at a slower rate than the wild type enzyme? Reaction step elucidated by multiscale molecular simulations.

J. Mavri, J. Stare, Domen Pregeljc, 2018, Physical chemistry chemical physics : PCCP.

Removal of Ochratoxin A in "Saccharomyces cerevisiae" liquid cultures

F. Čuš, J. Mavri, A. Raspor, 2016 .

Optimization of SELEX: comparison of different methods for monitoring the progress of in vitro selection of aptamers.

Matjaž Hren, Henning Ulrich, H. Ulrich, 2014, Journal of pharmaceutical and biomedical analysis.

Endocrine Disruptome - An Open Source Prediction Tool for Assessing Endocrine Disruption Potential through Nuclear Receptor Binding

Samo Turk, Stanislav Gobec, Janez Mavri, 2014, J. Chem. Inf. Model..

Phenol forms complexes with tetramethylammonium ions in aqueous solution

M. Gaberšček, J. Mavri, 1999 .

Calculation of pKa values of carboxylic acids: Application to bilirubin

M. Novič, J. Mavri, J. Stare, 2010 .

Activation of lymphoma-associated MyD88 mutations via allostery-induced TIR-domain oligomerization.

Charlotta P. I. Schärfe, O. Kohlbacher, R. Jerala, 2014, Blood.

Guanine alkylation by the potent carcinogen aflatoxin B1: quantum chemical calculations.

Urban Bren, F Peter Guengerich, Janez Mavri, 2007, Chemical research in toxicology.

Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study.

J. Grdadolnik, J. Eckert, J. Mavri, 2008, The journal of physical chemistry. A.

Ab initio and AM1 calculations on model systems of Acctylcholine binding: complexes of tetramethylammonium with aromatics, neutral and ionic formic acid

J. Mavri, D. Hadzi, J. Koller, 1993 .

Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems

A. Warshel, M. Olsson, J. Mavri, 2006, Philosophical Transactions of the Royal Society B: Biological Sciences.

Binding of agonists and antagonists to beta-adrenergic receptor.

J. Mavri, D. Kocjan, D. Hadzi, 1989, Progress in clinical and biological research.

Histamine (re)uptake by astrocytes: an experimental and computational study

J. Mavri, K. Perdan-Pirkmajer, M. Kržan, 2010, Journal of molecular modeling.

Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester

Marc F. Lensink, Herman J. C. Berendsen, Janez Mavri, 1999, J. Comput. Chem..

Program package for numerical solving time-independent Schrödinger equation for vibrational problems: Inclusion of coordinate dependent reduced masses

J. Mavri, J. Stare, Gordana Pirc, 2012 .

Chemical Reaction of Soybean Flavonoids with DNA: A Computational Study Using the Implicit Solvent Model

H. Wahab, V. Lee, H. Abdallah, 2012, International journal of molecular sciences.

Reactivity of bisphenol A-3,4-quinone with DNA. A quantum chemical study.

J. Mavri, M. Sollner Dolenc, K. Kolšek, 2012, Toxicology in vitro : an international journal published in association with BIBRA.

Irreversible Inhibition of Monoamine Oxidase B by the Antiparkinsonian Medicines Rasagiline and Selegiline: A Computational Study (Eur. J. Org. Chem. 32/2011)

R. Vianello, J. Mavri, Rok Borštnar, 2011 .

Multiscale simulation of monoamine oxidase catalyzed decomposition of phenylethylamine analogs

R. Vianello, J. Mavri, J. Stare, 2017, European journal of pharmacology.

Computational study of binding affinity to nuclear receptors for some cosmetic ingredients.

M. Vračko, J. Mavri, Alja Plošnik, 2015, Chemosphere.

Relationship between COVID-19 infection and neurodegeneration: Computational insight into interactions between the SARS-CoV-2 spike protein and the monoamine oxidase enzymes

R. Vianello, L. Hok, J. Mavri, 2021, bioRxiv.

Microsolvation of the histamine monocation in aqueous solution: the effect on structure, hydrogen bonding ability and vibrational spectrum

R. Vianello, J. Mavri, 2012 .

A quantum chemical study of the reactivity of acetaminophen (paracetamol) toxic metabolite N-acetyl-p-benzoquinone imine with deoxyguanosine and glutathione.

M. Dolenc, J. Mavri, M. Poberžnik, 2015, Chemico-biological interactions.

An electrostatic duel: subtle differences in catalytic performance of monoamine oxidase A and B isoenzymes elucidated at a residue level by quantum computations

J. Mavri, Alja Prah, J. Stare, 2021, Physical Chemistry, Chemical Physics - PCCP.

How fast monoamine oxidases decompose adrenaline? Kinetics of isoenzymes A and B evaluated by empirical valence bond simulation

J. Mavri, J. Stare, G. Oanca, 2017, Proteins.

Conformational studies of immunologically active carbocyclic analogues of MDP

P. Pristovsek, J. Mavri, D. Hadzi, 1993 .

Quantum Dynamics Simulation of a Small Quantum System Embedded in a Classical Environment

H. Berendsen, J. Mavri, H. Berendsen, 1996 .

Influence of Temperature and Carbon Dioxide on Fermentation of Cabernet Sauvignon Must

M. Berovič, J. Mavri, T. Košmerl, 2003 .

How Important Is the Use of Cocaine and Amphetamines in the Development of Parkinson Disease? A Computational Study

R. Vianello, J. Mavri, N. Umek, 2019, Neurotoxicity Research.

PHOTODISSOCIATION DYNAMICS OF THE IODINE-ARENE CHARGE-TRANSFER COMPLEX

D. Wiersma, R. Torre, J. Mavri, 1996 .

Ion pair formation involving methylated lysine side chains: A theoretical study

H. Vogel, J. Mavri, Janez Mavri, 1994, Proteins.

The Chemistry of Neurodegeneration: Kinetic Data and Their Implications

R. Vianello, J. Mavri, Matej Repič, 2016, Molecular Neurobiology.

Antioxidant activity of lidocaine, bupivacaine, and ropivacaine in aqueous and lipophilic environments: an experimental and computational study

A. K. Srivastava, J. Mavri, Ruby Srivastava, 2023, Frontiers in Chemistry.

Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study

R. Vianello, Tana Tandarić, J. Mavri, 2020, International journal of molecular sciences.

Quantum-chemical approach to determining the high potency of clorgyline as an irreversible acetylenic monoamine oxidase inhibitor

R. Vianello, J. Mavri, Matej Repič, 2013, Journal of Neural Transmission.

Local anesthetics transfer relies on pH differences and affinities toward lipophilic compartments

J. Mavri, N. Umek, Hana Kavčič, 2021, Journal of Physical Organic Chemistry.

Chemical Reactivity as a Tool To Study Carcinogenicity: Reaction between Estradiol and Estrone 3, 4-Quinones Ultimate Carcinogens and Guanine

Habibah A. Wahab, Ezatul Ezleen Kamarulzaman, Philippe Huetz, 2004, J. Chem. Inf. Model..

Molecular dynamics study of the tautomeric equilibrium in the Mannich base

A. Fedorowicz, P. Bała, J. Mavri, 1998 .

Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method

J. Mavri, J. Stare, 2002 .

Cis-trans isomerism of the amide bond in EtOAcLAlaLGlu

J. Mavri, D. Hadzi, J. Kidrič, 1992 .

Stability and reactivity of progressively methylolated melamine derivatives

J. Plavec, I. Mihelič, J. Mavri, 2013 .

Unusual distributed charge models of water's electric potential

Peter C. Jordan, S. Tanizaki, J. Mavri, 1999 .

Elementary SN2 reaction revisited. Effects of solvent and alkyl chain length on kinetics of halogen exchange in haloalkanes elucidated by Empirical Valence Bond simulation

R. Vianello, J. Mavri, J. Stare, 2017 .

Irreversible inhibition of the HIV‐1 protease: A theoretical study

J. Mavri, 1998 .

How Azide Ion/Hydrazoic Acid Passes Through Biological Membranes: An Experimental and Computational Study

M. Dolenc, J. Mavri, S. Žakelj, 2023, The Protein Journal.

Guanine alkylation by ethylene oxide: calculation of chemical reactivity.

J. Mavri, Agata Kranjc, 2006, The journal of physical chemistry. A.

Insights into enzyme point mutation effect by molecular simulation: phenylethylamine oxidation catalyzed by monoamine oxidase A.

J. Shih, J. Mavri, Miha Purg, 2016, Physical chemistry chemical physics : PCCP.

Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B.

Shina Caroline Lynn Kamerlin, R. Vianello, J. Mavri, 2012, Journal of chemical theory and computation.

The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands

R. Vianello, J. Mavri, A. Maršavelski, 2016, PloS one.

Virtually nonexistent correlation between the OH stretching frequency and the instantaneous geometry in the short hydrogen bond of sodium hydrogen bis(sulfate): advanced chemometrics analysis.

M. Novič, J. Mavri, J. Stare, 2012, The journal of physical chemistry. B.

Simultaneous integration of mixed quantum‐classical systems by density matrix evolution equations using interaction representation and adaptive time step integrator

H. Berendsen, M. Lensink, J. Mavri, 1996, J. Comput. Chem..

Micro-pharmacokinetics of lidocaine and bupivacaine transfer across a myelinated nerve fiber

J. Mavri, N. Umek, V. Smrkolj, 2023, Comput. Biol. Medicine.

Proton transfer between acetic acid and methylamine in aqueous solution. Ab initio and molecular dynamics study of free energies of hydration

J. Mavri, D. Hadzi, 1992 .

Dynamical simulation of a quantum harmonic oscillator in a noble-gas bath by density-matrix evolution.

H. Berendsen, J. Mavri, Berendsen, 1994, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

QUANTUM SIMULATION OF REACTION DYNAMICS BY DENSITY-MATRIX EVOLUTION

Herman J. C. Berendsen, Janez Mavri, H. Berendsen, 1993 .