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1

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM

Vreven, Thom, Byun, K. Suzie, Komáromi, István, Dapprich, Stefan, Montgomery,, John A., Morokuma, Keiji, Frisch, Michael J.

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 385 KB

english, 2006

2

A synthetic and in silico study on the highly regioselective Diels–Alder reaction of the polyenic antifungal antibiotics natamycin and flavofungin

Zsolt Fejes, Attila Mándi, István Komáromi, László Majoros, Gyula Batta, Pál Herczegh

Journal:

Tetrahedron Letters

Year:

2010

Language:

english

File:

PDF, 609 KB

english, 2010

3

Is Current Smoking Still an Important Environmental Factor in Inflammatory Bowel Diseases? Results from a Population-based Incident Cohort

Lakatos, Peter L., Vegh, Zsuzsanna, Lovasz, Barbara D., David, Gyula, Pandur, Tunde, Erdelyi, Zsuzsanna, Szita, Istvan, Mester, Gabor, Balogh, Mihaly, Szipocs, Istvan, Molnar, Csaba, Komaromi, Erzsebe

Journal:

Inflammatory Bowel Diseases

Year:

2013

Language:

english

File:

PDF, 312 KB

english, 2013

4

Modeling the archetype cysteine protease reaction using dispersion corrected density functional methods in ONIOM-type hybrid QM/MM calculations; the proteolytic reaction of papain

Fekete, Attila, Komáromi, István

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 656 KB

english, 2016

5

Autumn Passage of Soaring Birds over Dobrogea (Romania): A Migration Corridor in Southeast Europe

Fülöp, Attila, Daróczi, Szilárd J., Dehelean, Andreea S., Dehelean, Luca A., Domahidi, Zoltán, Dósa, Attila, Gyékény, Gertrúd, Hegyeli, Zsolt, Kis, Réka B., Komáromi, István S., Kovács, István, Miholc

Journal:

Year:

2018

Language:

english

File:

PDF, 3.06 MB

english, 2018

6

ChemInform Abstract: Palmarumycins BG1—BG7 and Preussomerin BG1: Establishment of Their Absolute Configurations Using Theoretical Calculations of Electronic Circular Dichroism Spectra.

You-Sheng Cai, Tibor Kurtan, Ze-Hong Miao, Attila Mandi, Istvan Komaromi, Hai-Li Liu, Jian Ding, Guo Yue-Wei Guo Yue-Wei

Journal:

Year:

2011

File:

PDF, 30 KB

2011

7

Phenotype-genotype characterization of 10 families with severe a subunit factor XIII deficiency

Flora Peyvandi, Liliana Tagliabue, Marzia Menegatti, Mehran Karimi, Istvan Komáromi, Éva Katona, Laszlo Muszbek, Pier Mannuccio Mannucci

Journal:

Year:

2004

Language:

english

File:

PDF, 149 KB

english, 2004

8

Development of glycyl radical parameters for the OPLS?AA/L force field

István Komáromi, Michael C. Owen, Richard F. Murphy, Sándor Lovas

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 367 KB

english, 2008

9

Conformation energy around the N(sp3)O single bond

Jean M. J. Tronchet, Istvan Komaromi

Journal:

Journal of Computational Chemistry

Year:

1994

Language:

english

File:

PDF, 1002 KB

english, 1994

10

Substituent effects in the 1,3-dipolar cycloaddition reactions of 2-methylenecephalosporins with diazoalkanes

János Pitlik, J. Csaba Jászberényi, István Komáromi

Journal:

European Journal of Organic Chemistry

Year:

1991

Language:

english

File:

PDF, 346 KB

english, 1991

11

The geometry of the H2NO radical: do the quantum mechanical results converge?

Istvan Komaromi, Jean M.J. Tronchet

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 610 KB

english, 1993

12

X-ray photoelectron spectra (XPS) of flavonoid parent compounds

Zoltán Dinya, István Komáromi, Albert Lévai

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1992

Language:

english

File:

PDF, 834 KB

english, 1992

13

Proton migration and its effect on the MS fragmentation of N-acetyl OMe proline: MS/MS experiments and ab initio and density functional calculations

István Komáromi, Árpád Somogyi, Vicki H. Wysocki

Journal:

International Journal of Mass Spectrometry

Year:

2005

Language:

english

File:

PDF, 546 KB

english, 2005

14

Synthesis of a pericosine analogue with a bicyclo[2.2.2]octene skeleton

Zsolt Fejes, Attila Mándi, István Komáromi, Attila Bényei, Lieve Naesens, Ferenc Fenyvesi, László Szilágyi, Pál Herczegh

Journal:

Year:

2009

Language:

english

File:

PDF, 399 KB

english, 2009

15

Quantum chemical studies on the partial hydrogenolysis of methyl 2,3-O-diphenylmethylene-α-l-rhamnopyranoside

Attila Mándi, István Komáromi, Anikó Borbás, Dezső Szikra, István P. Nagy, András Lipták, Sándor Antus

Journal:

Tetrahedron Letters

Year:

2011

Language:

english

File:

PDF, 477 KB

english, 2011

16

The conformational preference of Cα-centered radicals in proteins

Michael C. Owen, István Komáromi, Richard F. Murphy, Sándor Lovas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 610 KB

english, 2006

17

Theoretical studies of protonated and non-protonated Schiff bases of retinal: ground state structures and energies of the all-trans, 13-cis, 11-cis, 9-cis, 6,7-cis, and 6-s-cis isomers

Robert D.J. Froese, Istvan Komaromi, K. Suzie Byun, Keiji Morokuma

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 429 KB

english, 1997

18

Synthesis of non-reducing disaccharides. New analogues of trehalosamine constructed from acosamine and ristomine

Ferenc Sztaricskai, Miklós Hornyák, István Komáromi, Gyula batta, István F. Pelyvás

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

1993

Language:

english

File:

PDF, 321 KB

english, 1993

19

Mass spectrometric and MNDO study of electron impact induced fragmentation of some norbornane- and norbornene-condensed pyrimidinones and oxazinones

Ágnes Gömöry, Árpád Somogyi, József Tamás, Géza Stájer, Gábor Bernáth, István Komáromi

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1991

Language:

english

File:

PDF, 1.07 MB

english, 1991

20

Synthesis, regioselective hydrogenolysis, partial hydrogenation, and conformational study of dioxane and dioxolane-type (9′-anthracenyl)methylene acetals of sugars

Zsolt Jakab, Attila Mándi, Anikó Borbás, Attila Bényei, István Komáromi, László Lázár, Sándor Antus, András Lipták

Journal:

Carbohydrate Research

Year:

2009

Language:

english

File:

PDF, 566 KB

english, 2009

21

Cerebral Embolism Due to a Retained Pacemaker Lead: A Case Report

ÁDÁM BÖHM, FERENC BÁNYAI, KATALIN KOMÁROMY, ARNOLD PINTÉR, ISTVÁN PRÉDA

Journal:

Pacing and Clinical Electrophysiology

Year:

1998

Language:

english

File:

PDF, 853 KB

english, 1998

22

Pacemaker Lead Fracture Due to Twiddler's Syndrome

ÁDÁM BÖHM, KATALIN KOMÁROMY, ARNOLD PINTÉR, ISTVÁN PRÉDA

Journal:

Pacing and Clinical Electrophysiology

Year:

1998

Language:

english

File:

PDF, 865 KB

english, 1998

23

Peripheral Pulmonary Migration of a Retained Pacemaker Lead

ÁDÁM BÕHM, KATALIN KOMÁROMY, ARNOLD PINTÉR, ISTVÁN PRÉDA

Journal:

Pacing and Clinical Electrophysiology

Year:

1999

Language:

english

File:

PDF, 810 KB

english, 1999

24

Peripheral Pulmonary Migration of a Retained Pacemaker Lead

ÁDÁM BÕHM, KATALIN KOMÁROMY, ARNOLD PINTÉR, ISTVÁN PRÉDA

Journal:

Pacing and Clinical Electrophysiology

Year:

1999

Language:

english

File:

PDF, 815 KB

english, 1999

25

Tetrodotoxin blocks L-type Ca2+channels in canine ventricular cardiomyocytes

Hegyi, Bence, Bárándi, László, Komáromi, István, Papp, Ferenc, Horváth, Balázs, Magyar, János, Bányász, Tamás, Krasznai, Zoltán, Szentandrássy, Norbert, Nánási, Péter P.

Journal:

Pflügers Archiv European Journal of Physiology

Year:

2012

Language:

english

File:

PDF, 2.92 MB

english, 2012

26

The mechanism of antibody-dependent cellular cytotoxicity stimulation by somatostatin in rat peritoneal macrophages

Gabriella Fóris, Edit Gyimesi, István Komáromi

Journal:

Cellular Immunology

Year:

1985

Language:

english

File:

PDF, 588 KB

english, 1985

27

Geometry and electronic structure of model small nitrones and their tautomers

Istvan Komaromi, Jean M.J. Tronchet

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 1.25 MB

english, 1996

28

A kinetic study on the reductive opening of the diphenylmethylene acetal in methyl 2,3-O-diphenylmethylene-α-l-rhamnopyranoside

Dezső Szikra, Attila Mándi, Anikó Borbás, István P. Nagy, István Komáromi, Attila Kiss-Szikszai, Mihály Herczeg, Sándor Antus

Journal:

Carbohydrate Research

Year:

2011

Language:

english

File:

PDF, 355 KB

english, 2011

29

Synthesis of disaccharide fragments of the AT-III binding domain of heparin and their sulfonatomethyl analogues

Mihály Herczeg, László Lázár, Attila Mándi, Anikó Borbás, István Komáromi, András Lipták, Sándor Antus

Journal:

Carbohydrate Research

Year:

2011

Language:

english

File:

PDF, 942 KB

english, 2011

30

Chemical ionization in the atmosphere? A model study on negatively charged “exotic” ions generated from Titan's tholins by ultrahigh resolution MS and MS/MS

Árpád Somogyi, Mark A. Smith, Véronique Vuitton, Roland Thissen, István Komáromi

Journal:

International Journal of Mass Spectrometry

Year:

2012

Language:

english

File:

PDF, 1.13 MB

english, 2012

31

Spin densities, conformations and rotational energy barriers around the C(O)N bond in acylaminoxyl (RC(O)N(O)R′; R,R′H,CH3) radicals: ab initio and density functional study

Istvan Komaromi, Jean M.J. Tronchet

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 1.00 MB

english, 1997

32

Theoretical tools for the conformational study of spin labelled neoglycolipids: ab initio spin density calculations and development of MM2 parameters

Istvan Komaromi, Jean M.J. Tronchet

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 937 KB

english, 1997

33

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Stefan Dapprich, István Komáromi, K.Suzie Byun, Keiji Morokuma, Michael J Frisch

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 306 KB

english, 1999

34

Epigallocatechin-3-gallate and penta-O-galloyl-β-d-glucose inhibit protein phosphatase-1

Andrea Kiss, Bálint Bécsi, Bernadett Kolozsvári, István Komáromi, Katalin E. Kövér, Ferenc Erdődi

Journal:

Year:

2012

Language:

english

File:

PDF, 667 KB

english, 2012

35

Incidence, disease phenotype at diagnosis, and early disease course in inflammatory bowel diseases in Western Hungary, 2002–2006

Laszlo Lakatos, Lajos S. Kiss, Gyula David, Tunde Pandur, Zsuzsanna Erdelyi, Gabor Mester, Mihaly Balogh, Istvan Szipocs, Csaba Molnar, Erzsebet Komaromi, Peter Laszlo Lakatos

Journal:

Inflammatory Bowel Diseases

Year:

2011

Language:

english

File:

PDF, 737 KB

english, 2011

36

Sa1236 Evolution of the Disease Behavior in Pediatric and Adult Onset CD in a Population-Based Incident Cohort From Western Hungary

Barbara D. Lovasz, Laszlo Lakatos, Zsuzsanna Erdelyi, Gabor Mester, Mihaly Balogh, Istvan Szipocs, Csaba Molnar, Erzsebet Komaromi, Petra A. Golovics, Lajos S. Kiss, Peter L. Lakatos

Journal:

Gastroenterology

Year:

2012

Language:

english

File:

PDF, 68 KB

english, 2012

37

Sa1247 Low Risk of Lymphoma in Inflammatory Bowel Diseases in Western Hungary. Results From a Population-Based Incident Cohort

Laszlo Lakatos, Petra A. Golovics, Barbara D. Lovasz, Zsuzsanna Erdelyi, Gabor Mester, Mihaly Balogh, Istvan Szipocs, Csaba Molnar, Erzsebet Komaromi, Lajos S. Kiss, Peter L. Lakatos

Journal:

Gastroenterology

Year:

2012

Language:

english

File:

PDF, 147 KB

english, 2012

38

Molecular mechanical parameters (MM2 force field) for the N(sp3)-O(sp3) bond

Jean M.J. Tronchet, Istvan Komaromi

Journal:

International Journal of Biological Macromolecules

Year:

1993

Language:

english

File:

PDF, 351 KB

english, 1993

39

IBD in the elderly population: Results from a population-based study in Western Hungary, 1977–2008

Peter Laszlo Lakatos, Gyula David, Tunde Pandur, Zsuzsanna Erdelyi, Gabor Mester, Mihaly Balogh, Istvan Szipocs, Csaba Molnar, Erzsebet Komaromi, Lajos S. Kiss, Laszlo Lakatos

Journal:

Journal of Crohn's and Colitis

Year:

2011

Language:

english

File:

PDF, 602 KB

english, 2011

40

Risk of colorectal cancer and small bowel adenocarcinoma in Crohn's disease: A population-based study from western Hungary 1977–2008

Peter Laszlo Lakatos, Gyula David, Tunde Pandur, Zsuzsanna Erdelyi, Gabor Mester, Mihaly Balogh, Istvan Szipocs, Csaba Molnar, Erzsebet Komaromi, Lajos S. Kiss, Laszlo Lakatos

Journal:

Journal of Crohn's and Colitis

Year:

2011

Language:

english

File:

PDF, 381 KB

english, 2011

41

S1201 IBD in the Elderly Population, Prevalence and Disease Course in Western Hungary Between 1977-2008

Laszlo Lakatos, Gyula David, Gabor Mester, Mihaly Balogh, Zsuzsanna Erdelyi, Istvan Szipocs, Csaba Molnar, Erzsebet Komaromi, Peter L. Lakatos

Journal:

Gastroenterology

Year:

2010

Language:

english

File:

PDF, 125 KB

english, 2010

42

S1200 Incidence and Early Disease Course of Ulcerative Colitis in Western Hungary Between 2002-2006

Laszlo Lakatos, Gyula David, Zsuzsanna Erdelyi, Gabor Mester, Mihaly Balogh, Istvan Szipocs, Csaba Molnar, Erzsebet Komaromi, Peter L. Lakatos

Journal:

Gastroenterology

Year:

2010

Language:

english

File:

PDF, 43 KB

english, 2010

43

1066 Is Early Surgery Associated With a More Benign Disease Course in Crohn's Disease? Surgery Rates in a Population-Based Inception Cohort From Western Hungary Between 1977-2009

Petra A. Golovics, Laszlo Lakatos, Zsuzsanna Erdelyi, Gabor Mester, Mihaly Balogh, Istvan Szipocs, Csaba Molnar, Erzsebet Komaromi, Barbara D. Lovasz, Lajos S. Kiss, Peter L. Lakatos

Journal:

Gastroenterology

Year:

2012

Language:

english

File:

PDF, 76 KB

english, 2012

44

Three novel germ-line VHL mutations in Hungarian von Hippel-Lindau patients, including a nonsense mutation in a fifteen-year-old boy with renal cell carcinoma

Gergely Losonczy, Ferenc Fazakas, György Pfliegler, István Komáromi, Erzsébet Balázs, Krisztina Pénzes, András Berta

Journal:

BMC Medical Genetics

Year:

2013

Language:

english

File:

PDF, 481 KB

english, 2013

45

4′-Aza-3′,5′-dihomothymidine and Derivatives

Tronchet, Jean M. J., Iznaden, Mohammed, Barbalat-Rey, Françoise, Komaromi, Istvan, Dolatshahi, Naz, Bernardinelli, Gérald

Journal:

Nucleosides and Nucleotides

Year:

1995

Language:

english

File:

PDF, 1.12 MB

english, 1995

46

Spin Labelled C -Glycoside Analogs: Derivatives of 1,4-Anhydro-4-deoxy-2,3- O -cyclopentylidene-l,4- N -hydroxyimino-DL-erythrofuranose

Tronchet, Jean M. J., Balkadjian, Mirna, Zosimo-Landolfo, Guido, Barbalat-Rey, Françoise, Lichtle, Patrick, Ricca, Alessandra, Komaromi, Istvan, Bernardinelli, Gérald, Geoffroy, Michel

Journal:

Journal of Carbohydrate Chemistry

Year:

1995

Language:

english

File:

PDF, 872 KB

english, 1995

47

Has There Been a Change in the Natural History of Crohn's Disease? Surgical Rates and Medical Management in a Population-Based Inception Cohort from Western Hungary Between 1977–2009

Lakatos, Peter Laszlo, Golovics, Petra Anna, David, Gyula, Pandur, Tunde, Erdelyi, Zsuzsanna, Horvath, Agnes, Mester, Gabor, Balogh, Mihaly, Szipocs, Istvan, Molnar, Csaba, Komaromi, Erzsebet, Veres,

Journal:

American Journal of Gastroenterology

Year:

2012

Language:

english

File:

PDF, 232 KB

english, 2012

48

Oxidation of enol acetate of flavanone with thallium(III) nitrate or phenyliodonium diacetate: a convenient new route to isoflavone and flavone

Németh, István, Kiss-Szikszai, Attila, Gulácsi, Katalin, Mándi, Attila, Komáromi, István, Kurtán, Tibor, Antus, Sándor

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2014

Language:

english

File:

PDF, 560 KB

english, 2014

49

C-(β-d-Glucopyranosyl)formamidrazones, formic acid hydrazides and their transformations into 3-(β-d-glucopyranosyl)-5-substituted-1,2,4-triazoles: a synthetic and computational study

Bokor, Éva, Fekete, Attila, Varga, Gergely, Szőcs, Béla, Czifrák, Katalin, Komáromi, István, Somsák, László

Journal:

Year:

2013

Language:

english

File:

PDF, 1.11 MB

english, 2013

50

Autumn migration of soaring birds at Bosporus: validating a new survey station design

Fülöp, Attila, Kovács, István, Baltag, Emanuel, Daróczi, Szilárd J., Dehelean, Andreea S., Dehelean, Luca A., Kis, Réka B., Komáromi, István S., Latková, Hana, Miholcsa, Tamás, Nagy, Attila, Ölvedi, S

Journal:

Year:

2014

Language:

english

File:

PDF, 225 KB

english, 2014

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