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1

Modified π-SCF MO CI calculations for anionic forms of pyrimidinic nucleic acid bases

Józef S. Kwiatkowski, Bogdan Lesyng

Journal:

International Journal of Quantum Chemistry

Year:

1979

Language:

english

File:

PDF, 775 KB

english, 1979

2

A comparative study of time dependent quantum mechanical wave packet evolution methods

Truong, Thanh N., Tanner, John J., Bala, Piotr, McCammon, J. Andrew, Kouri, Donald J., Lesyng, Bogdan, Hoffman, David K.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 898 KB

english, 1992

3

Hydration free energy of a Model Lennard-Jones solute particle: Microscopic Monte Carlo simulation studies, and interpretation based on mesoscopic models

Gruziel, Magdalena, Rudnicki, Witold R., Lesyng, Bogdan

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.59 MB

english, 2008

4

A Mezoscopic Model of Nucleic Acids. Part 1. Lagrangian and Quaternion Molecular Dynamics

Rudnicki, Witold R., Bakalarski, Grzegorz, Lesyng, Bogdan

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2000

Language:

english

File:

PDF, 207 KB

english, 2000

5

A QM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes ofE. colipurine nucleoside phosphorylase and its mutants with formycin A

Sobieraj, M., Krzyśko, K. A., Jarmuła, A., Kalinowski, M. W., Lesyng, B., Prokopowicz, M., Cieśla, J., Gojdź, A., Kierdaszuk, B.

Journal:

Journal of Molecular Modeling

Year:

2015

Language:

english

File:

PDF, 1.95 MB

english, 2015

6

Implementation of a maximum clique search procedure on CUDA

Daniluk, Paweł, Firlik, Grzegorz, Lesyng, Bogdan

Journal:

Journal of Heuristics

Year:

2019

Language:

english

File:

PDF, 2.06 MB

english, 2019

7

Density functional based parametrization of a valence bond method and its applications in quantum-classical molecular dynamics simulations of enzymatic reactions

P. Grochowski, B. Lesyng, P. Bała, J. A. McCammon

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 1.66 MB

english, 1996

8

Dynamic properties of the first enzymatic reaction steps of porcine pancreatic elastase. How rigid is the active site of the native enzyme? Molecular dynamics simulation

Maciej Geller, Gail Carlson-Golab, Bogdan Lesyng, Stanley M. Swanson, Edgar F. Meyer Jr.

Journal:

Year:

1990

Language:

english

File:

PDF, 921 KB

english, 1990

9

Thermodynamic cycle-perturbation study of the binding of trifluoroacetyl dipeptide anilide inhibitors with porcine pancreatic elastase

Bogdan Lesyng, Edgar F. Meyer Jr.

Journal:

Year:

1990

Language:

english

File:

PDF, 619 KB

english, 1990

10

Lagrangian molecular dynamics using selected conformational degrees of freedom, with application to the pseudorotation dynamics of furanose rings

Witold R. Rudnicki, Bogdan Lesyng, Stephen C. Harvey

Journal:

Year:

1994

Language:

english

File:

PDF, 725 KB

english, 1994

11

Cooperative effects in extended hydrogen bonded systems involving OH groups. Ab initio studies of the cyclic S4 water tetramer

J. E. H. Koehler, W. Saenger, B. Lesyng

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 858 KB

english, 1987

12

Ab initio study of proton transfer in [H3N−H−NH3]+ and [H3N−H−OH2]+

Lukasz Jaroszewski, Bogdan Lesyng, John J. Tanner, J.Andrew McCammon

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 605 KB

english, 1990

13

Extended Hellmann-Feynman theorem for non-stationary states and its application in quantum-classical molecular dynamics simulations

P. Bala, B. Lesyng, J.A. McCammon

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 645 KB

english, 1994

14

The crystal structures of 2'-deoxy-2'-fluorocytidine and 2'-deoxy-2'-fluorouridine

Christian Marck, Bogdan Lesyng, Wolfram Saenger

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 1.25 MB

english, 1982

15

AB initio and semiempirical molecular orbital studies on cytosine and N(4)-hydroxycytosine

Michael H. Palmer, J.Ross Wheeler, Józef S. Kwiatkowski, Bogdan Lesyng

Journal:

Journal of Molecular Structure

Year:

1983

File:

PDF, 923 KB

1983

16

Quantum-classical molecular dynamics and its computer implementation

P. Bała, P. Grochowski, B. Lesyng, J.A. Mccammon

Journal:

Computers & Chemistry

Year:

1995

Language:

english

File:

PDF, 561 KB

english, 1995

17

Applicability of commonly used atom-atom type potential energy functions in structural analysis of nucleic acids. The role of electrostatic interactions

Witold R. Rudnicki, Bogdan Lesyng

Journal:

Computers & Chemistry

Year:

1995

Language:

english

File:

PDF, 573 KB

english, 1995

18

Applications of quantum-classical and quantum-stochastic molecular dynamics simulations for proton transfer processes

P. Bala, B. Lesyng, J.A. McCammon

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.31 MB

english, 1994

19

Molecular and electrostatic properties of the N-methylated nucleic acid bases by density functional theory

Gregorz Bakalarski, Pawel Grochowski, Józef S. Kwiatkowski, Bogdan Lesyng, Jerzy Leszczyński

Journal:

Chemical Physics

Year:

1996

Language:

english

File:

PDF, 892 KB

english, 1996

20

Fast QM/MM method and its application to molecular systems

Ł. Walewski, P. Bała, M. Elstner, Th. Frauenheim, B. Lesyng

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 585 KB

english, 2004

21

EUROGRID—European computational grid testbed

Bogdan Lesyng, Piotr Bała, Dietmar Erwin

Journal:

Journal of Parallel and Distributed Computing

Year:

2003

Language:

english

File:

PDF, 614 KB

english, 2003

22

A novel method to compare protein structures using local descriptors

Paweł Daniluk, Bogdan Lesyng

Journal:

BMC Bioinformatics

Year:

2011

Language:

english

File:

PDF, 658 KB

english, 2011

23

Structural basis of oncogenic activation caused by point mutations in the kinase domain of the MET proto-oncogene: Modeling studies

Maria Miller, Krzysztof Ginalski, Bogdan Lesyng, Noboru Nakaigawa, Laura Schmidt, Berton Zbar

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2001

Language:

english

File:

PDF, 437 KB

english, 2001

24

DFT calculations and parameterization of the approximate valence bond method to describe the phosphoryl transfer reaction in a model system

Krzysztof Ginalski, Pawel Grochowski, Bogdan Lesyng, David Shugar

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 215 KB

english, 2002

25

Parallelization of the quantum dynamics code for cluster architecture and its applications to the Gross–Pitaevskii equation

Adam Gorecki, Piotr Bala, Bogdan Lesyng

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 869 KB

english, 2006

26

SCC-DFTB energy barriers for single and double proton transfer processes in the model molecular systems malonaldehyde and porphycene

Ł. Walewski, D. Krachtus, S. Fischer, J. C. Smith, P. Bała, B. Lesyng

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 116 KB

english, 2006

27

Tautomerism of pyrimidine bases—uracil, cytosine, isocytosine: Theoretical study with complete optimization of geometry

R. Czermiński, B. Lesyng, A. Pohorille

Journal:

International Journal of Quantum Chemistry

Year:

1979

Language:

english

File:

PDF, 462 KB

english, 1979

28

Tautomerism of oxopyridines and oxopyrimidines: Theoretical study with complete optimization of geometry

R. Czermiński, B. Lesyng, A. Pohorille

Journal:

International Journal of Quantum Chemistry

Year:

1979

Language:

english

File:

PDF, 440 KB

english, 1979

29

Energy of planar autoassociation of xanthine and spatial structure of poly(riboxanthylic acid)

M. Geller, B. Lesyng, A. Pohorille

Journal:

International Journal of Quantum Chemistry

Year:

1980

Language:

english

File:

PDF, 328 KB

english, 1980

30

Effect of water on the tautomeric equilibrium of 2-oxopyridine. A Monte Carlo simulation study

Victor I. Danilov, Józef S. Kwiatkowski, Bogdan Lesyng, Valery I. Poltev

Journal:

International Journal of Quantum Chemistry

Year:

1981

Language:

english

File:

PDF, 295 KB

english, 1981

31

Ab initio calculations on the barrier to pseudorotation of model 2′-deoxyfuranose and 2′-deoxy-2′-fluorofuranose rings

Bogdan Lesyng, Christian Marck, Wilhelm Guschlbauer

Journal:

International Journal of Quantum Chemistry

Year:

1985

Language:

english

File:

PDF, 342 KB

english, 1985

32

Why isoguanine and isocytosine are not the components of the genetic code

Andrzej Jaworski, JÓzef S. Kwiatkowski, Bogdan Lesyng

Journal:

International Journal of Quantum Chemistry

Year:

1985

Language:

english

File:

PDF, 430 KB

english, 1985

33

Energy minimization and molecular dynamics studies of Asn-102 elastase

Bogdan Lesyng, Edgar F. Meyer

Journal:

Journal of Computer-Aided Molecular Design

Year:

1987

Language:

english

File:

PDF, 419 KB

english, 1987

34

Poisson-Boltzmann model studies of molecular electrostatic properties of the cAMP-dependent protein kinase

Elżbieta Błachut-Okrasińska, Bogdan Lesyng, James M. Briggs, J. Andrew McCammon, J. M. Antosiewicz

Journal:

European Biophysics Journal

Year:

1999

Language:

english

File:

PDF, 259 KB

english, 1999

35

Efficacy of 2-halogen substitutedd-glucose analogs in blocking glycolysis and killing “hypoxic tumor cells”

Theodore J. Lampidis, Metin Kurtoglu, Johnathan C. Maher, Huaping Liu, Awtar Krishan, Valerie Sheft, Slawomir Szymanski, Izabela Fokt, Witold R. Rudnicki, Krzysztof Ginalski, Bogdan Lesyng, Waldemar P

Journal:

Cancer Chemotherapy and Pharmacology

Year:

2006

Language:

english

File:

PDF, 461 KB

english, 2006

36

A genistein derivative, ITB-301, induces microtubule depolymerization and mitotic arrest in multidrug-resistant ovarian cancer

Ahmed Ashour Ahmed, Juliet Goldsmith, Izabela Fokt, Xiao-Feng Le, Krystiana A. Krzysko, Bogdan Lesyng, Robert C. Bast, Waldemar Priebe

Journal:

Cancer Chemotherapy and Pharmacology

Year:

2011

Language:

english

File:

PDF, 2.05 MB

english, 2011

37

Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics

Rajmund Kazmierkiewicz, Cezary Czaplewski, Bernard Lammek, Jerzy Ciarkowski, Bogdan Lesyng

Journal:

Journal of Molecular Modeling

Year:

1995

Language:

english

File:

PDF, 1.19 MB

english, 1995

38

Influence of the orientation of hydroxyl groups on the puckering modes of furanoid rings

Bogdan Lesyng, Wolfram Saenger

Journal:

Carbohydrate Research

Year:

1984

Language:

english

File:

PDF, 617 KB

english, 1984

39

Novel small molecular inhibitors disrupt the JAK/STAT3 and FAK signaling pathways and exhibit a potent antitumor activity in glioma cells

Swiatek-Machado, Karolina, Mieczkowski, Jakub, Ellert-Miklaszewska, Aleksandra, Swierk, Piotr, Fokt, Izabela, Szymanski, Slawomir, Skora, Stanislaw, Szeja, Wiesław, Grynkiewicz, Grzegorz, Lesyng, Bogd

Journal:

Cancer Biology & Therapy

Year:

2012

Language:

english

File:

PDF, 1.79 MB

english, 2012

40

Quantum dynamics of proton transfer processes in enzymatic reactions. Simulations of phospholipase A2

P. Bala, P. Grochowski, B. Lesyng, J. A. Mccammon

Journal:

Berichte der Bunsengesellschaft für physikalische Chemie

Year:

1998

Language:

english

File:

PDF, 639 KB

english, 1998

41

Hydrogen bonding patterns and dynamics in the hydration of biological macromolecules

W. Saenger, Ch. Betzel, V. Zabel, G. M. Brown, B. E. Hingerty, B. Lesyng, S. A. Mason

Journal:

Journal of Biosciences

Year:

1985

Language:

english

File:

PDF, 1.15 MB

english, 1985

42

Dipole moments of 2,4-diketopyrimidines: Part II: Uracil, thymine and their derivatives

I. Kulakowska, M. Geller, B. Lesyng, K.L. Wierzchowski

Journal:

Biochimica et Biophysica Acta (BBA) - Nucleic Acids and Protein Synthesis

Year:

1974

Language:

english

File:

PDF, 645 KB

english, 1974

43

Barrier to rotation and conformation of the -NR2 group in cytosine and its derivatives. Part II. Experimental and theoretical dipole moments of methylated cytosines

I. Kulakowska, M. Geller, B. Lesyng, K. Bolewska, K.L. Wierzchowski

Journal:

Biochimica et Biophysica Acta (BBA) - Nucleic Acids and Protein Synthesis

Year:

1975

Language:

english

File:

PDF, 557 KB

english, 1975

44

Barrier to rotation and conformation of the -NR2 group in cytosine and its derivatives: Part I. Theoretical study of cytosine

M. Geller, B. Lesyng

Journal:

Biochimica et Biophysica Acta (BBA) - Nucleic Acids and Protein Synthesis

Year:

1975

Language:

english

File:

PDF, 561 KB

english, 1975

45

RRM Proteins Interacting with the Cap Region of Topoisomerase I

Agata M. Trzcińska-Daneluti, Adam Górecki, Alicja Czubaty, Barbara Kowalska-Loth, Agnieszka Girstun, Magdalena Murawska, Bogdan Lesyng, Krzysztof Staroń

Journal:

Journal of Molecular Biology

Year:

2007

Language:

english

File:

PDF, 2.08 MB

english, 2007

46

Structure-based sequence alignment for the β-trefoil subdomain of the clostridial neurotoxin family provides residue level information about the putative ganglioside binding site

Krzysztof Ginalski, C̆eslovas Venclovas, Bogdan Lesyng, Krzysztof Fidelis

Journal:

Year:

2000

Language:

english

File:

PDF, 1.06 MB

english, 2000

47

Molecular modeling methods. Basic techniques and challenging problems

Bogdan Lesyng, J.Andrew McCammon

Journal:

Pharmacology & Therapeutics

Year:

1993

Language:

english

File:

PDF, 1.34 MB

english, 1993

48

Quantum-Dynamical Picture of a Multistep Enzymatic Process: Reaction Catalyzed by Phospholipase A2

Bała, P., Grochowski, P., Nowiński, K., Lesyng, B., McCammon, J.A.

Journal:

Biophysical Journal

Year:

2000

Language:

english

File:

PDF, 619 KB

english, 2000

49

Prediction of Secondary Ionization of the Phosphate Group in Phosphotyrosine Peptides

Wojciechowski, M., Grycuk, T., Antosiewicz, J.M., Lesyng, B.

Journal:

Biophysical Journal

Year:

2003

Language:

english

File:

PDF, 119 KB

english, 2003

50

AB initio and semiempirical molecular orbital studies on cytosine and N(4)-hydroxycytosine

Michael H. Palmer, J.Ross Wheeler, Józef S. Kwiatkowski, Bogdan Lesyng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1983

Language:

english

File:

PDF, 1.17 MB

english, 1983

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