D. Janežič

发表

An improved branch and bound algorithm for the maximum clique problem

Janez Konc, D. Janežič, 2007 .

Implicit Runge-Kutta method for molecular dynamics integration

Dusanka Janezic, Bojan Orel, D. Janežič, 1993, J. Chem. Inf. Comput. Sci..

Global organization of a binding site network gives insight into evolution and structure-function relationships of proteins

Janez Konc, D. Janežič, B. Brooks, 2017, Scientific Reports.

Binding site comparison for function prediction and pharmaceutical discovery.

Janez Konc, D. Janežič, 2014, Current opinion in structural biology.

Structurally Conserved Binding Sites of Hemagglutinin as Targets for Influenza Drug and Vaccine Development

Dusanka Janezic, Muhammad Yusuf, Janez Konc, 2013, J. Chem. Inf. Model..

Sugars and Sweeteners: Structure, Properties and in silico Modeling.

Sorana D. Bolboacă, D. Janežič, S. Bolboacă, 2020, Current medicinal chemistry.

Molecular dynamics integration and molecular vibrational theory. III. The infrared spectrum of water.

D. Janežič, M. Praprotnik, 2005, The Journal of chemical physics.

Discovery of new inhibitors of D-alanine:D-alanine ligase by structure-based virtual screening.

Janez Konc, D. Janežič, I. Chopra, 2008, Journal of medicinal chemistry.

Identification of Conserved Water Sites in Protein Structures for Drug Design

Janez Konc, D. Janežič, S. Gobec, 2017, J. Chem. Inf. Model..

Graph-Theoretical Matrices in Chemistry

Dusanka Janezic, Nenad Trinajstić, Sonja Nikolić, 2015 .

A Branch and Bound Algorithm for Matching Protein Structures

Dusanka Janezic, Janez Konc, Janez Konc, 2007, ICANNGA.

Molecular Surface Walk

Janez Konc, D. Janežič, M. Hodošček, 2006 .

Interconnection networks for parallel molecular dynamics simulation based on hamiltonian cubic symmetric topology

Urban Borštnik, Dragan Marušič, Klavdija Kutnar, 2009 .

An ab initio QM/MM study of the conformational stability of complexes formed by netropsin and DNA. The importance of van der Waals interactions and hydrogen bonding

Urban Borštnik, Milan Hodošček, Dušanka Janežič, 2005 .

Boiling Points of Alcohols - A Comparative QSPR Study

D. Janežič, N. Trinajstic, S. Nikolic, 2006 .

Chapter 10 Parallel Approaches in Molecular Dynamics Simulations

D. Janežič, M. Praprotnik, 2011 .

Liquid water structure at the wall. RISM approach

D. Janežič, B. Borštnik, 1991 .

ProBiS H2O MD Approach for Identification of Conserved Water Sites in Protein Structures for Drug Design‡

Janez Konc, D. Janežič, M. Jukič, 2020, ACS medicinal chemistry letters.

Electronic structure properties of carbon nanotubes obtained by density functional calculations

D. Janežič, I. Lukovits, M. Hodošček, 2005 .

BoBER: web interface to the base of bioisosterically exchangeable replacements

Dušanka Janežič, Janez Konc, Samo Lešnik, 2017, Journal of Cheminformatics.

Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library.

Janez Konc, D. Janežič, S. Turk, 2012, Journal of medicinal chemistry.

Circulene covered fullerenes

D. Janežič, M. Diudea, A. E. Vizitiu, 2009 .

New force field for calcium binding sites in annexin–membrane complexes

Dusanka Janezic, Milan Hodoscek, Franci Merzel, 2006, J. Comput. Chem..

New all‐atom force field for molecular dynamics simulation of an AlPO4‐34 molecular sieve

Dusanka Janezic, Matej Praprotnik, Milan Hodoscek, 2008, J. Comput. Chem..

Role of magnesium ions in the reaction mechanism at the interface between Tm1631 protein and its DNA ligand

Janez Konc, D. Janežič, M. Hodošček, 2016, Chemistry Central Journal.

Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction.

Michael Schroeder, Feng Liu, Thierry Langer, 2016, Journal of medicinal chemistry.

On Zagreb Matrices and Derived Descriptors

D. Janežič, S. Nikolic, A. Miličević, 2006 .

Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CLpro) Non-Covalent Small-Molecule Inhibitors

D. Janežič, M. Jukič, U. Bren, 2020, Molecules.

Function of the D-alanine:D-alanine ligase lid loop: a molecular modeling and bioactivity study.

Janez Konc, D. Janežič, S. Turk, 2012, Journal of medicinal chemistry.

ProBiS-Fold Approach for Annotation of Human Structures from the AlphaFold Database with No Corresponding Structure in the PDB to Discover New Druggable Binding Sites

Janez Konc, D. Janežič, 2022, J. Chem. Inf. Model..

Molecular dynamics integration and molecular vibrational theory. II. Simulation of nonlinear molecules.

Dusanka Janezic, Matej Praprotnik, D. Janežič, 2005, The Journal of chemical physics.

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

Dusanka Janezic, Matej Praprotnik, Janez Mavri, 2004 .

Ellipticines and 9-acridinylamines as inhibitors of D-alanine:D-alanine ligase.

Janez Konc, D. Janežič, I. Chopra, 2011, Bioorganic & medicinal chemistry.

Cyclic Carbon Polyynes

D. Janežič, S. Bolboacă, L. Jäntschi, 2016 .

ENZO: A Web Tool for Derivation and Evaluation of Kinetic Models of Enzyme Catalyzed Reactions

Matej Praprotnik, Milan Hodošček, Dušanka Janežič, 2011, PloS one.

Harmonic analysis of large systems. I. Methodology

Dusanka Janezic, Bernard R. Brooks, Martin Karplus, 1995, J. Comput. Chem..

ProBiS-Dock: A Hybrid Multitemplate Homology Flexible Docking Algorithm Enabled by Protein Binding Site Comparison

Janez Konc, D. Janežič, Blaž Škrlj, 2022, J. Chem. Inf. Model..

Potential Novel Thioether-Amide or Guanidine-Linker Class of SARS-CoV-2 Virus RNA-Dependent RNA Polymerase Inhibitors Identified by High-Throughput Virtual Screening Coupled to Free-Energy Calculations

D. Janežič, M. Jukič, U. Bren, 2021, International journal of molecular sciences.

Global organization of a binding site network gives insight into evolution and structure-function relationships of proteins

Janez Konc, D. Janežič, B. Brooks, 2017, Scientific Reports.

LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors

Dusanka Janezic, Janez Konc, Damijan Knez, 2015, J. Chem. Inf. Model..

Combined X-ray diffraction and QM/MM study of the Burkholderia cepacia lipase-catalyzed secondary alcohol esterification.

D. Janežič, S. Tomić, M. Hodošček, 2008, The journal of physical chemistry. B.

An Efficient Symplectic Integration Algorithm for Molecular Dynamics Simulations

Dusanka Janezic, Franci Merzel, D. Janežič, 1995, J. Chem. Inf. Comput. Sci..

Parallel‐ProBiS: Fast parallel algorithm for local structural comparison of protein structures and binding sites

Dusanka Janezic, Matjaz Depolli, Roman Trobec, 2012, J. Comput. Chem..

Parallel Approaches in Molecular Dynamics Simulations

Matej Praprotnik, Urban Borštnik, Dušanka Janežič, 2009 .

Improving the Performance of Molecular Dynamics Simulations on Parallel Clusters

Dusanka Janezic, Urban Borstnik, Milan Hodoscek, 2004, J. Chem. Inf. Model..

Protein binding sites for drug design

Janez Konc, D. Janežič, 2022, Biophysical Reviews.

Repurposing of Drugs for SARS-CoV-2 Using Inverse Docking Fingerprints

D. Janežič, M. Jukič, U. Bren, 2021, Frontiers in Chemistry.

Nonpeptidic Selective Inhibitors of the Chymotrypsin-Like (β5 i) Subunit of the Immunoproteasome.

Janez Konc, D. Janežič, I. Mlinarič-Raščan, 2016, Angewandte Chemie.

Molecular Dynamics Simulations Reveal Interactions of an IgG1 Antibody With Selected Fc Receptors

Janez Konc, D. Janežič, T. Kunej, 2021, Frontiers in Chemistry.

Discovery of Novel Potential Human Targets of Resveratrol by Inverse Molecular Docking

Urban Bren, Janez Konc, Samo Lešnik, 2019, J. Chem. Inf. Model..

Liquid-ordered phase formation in cholesterol/sphingomyelin bilayers: all-atom molecular dynamics simulations.

Dusanka Janezic, Milan Hodoscek, Franci Merzel, 2009, The journal of physical chemistry. B.

ProBiS algorithm for detection of structurally similar protein binding sites by local structural alignment

Dusanka Janezic, Janez Konc, Janez Konc, 2010, Bioinform..

Molecular dynamics integration and molecular vibrational theory. I. New symplectic integrators.

Dusanka Janezic, Matej Praprotnik, Franci Merzel, 2005, The Journal of chemical physics.

Long Time Step MD Simulations Using Split Integration Symplectic Method

Dušanka Janežič, Franci Merzel, D. Janežič, 1999, Computational Molecular Dynamics.

Harmonic analysis of large systems. III. Comparison with molecular dynamics

Dusanka Janezic, Martin Karplus, Richard M. Venable, 1995, J. Comput. Chem..

The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations

Dusanka Janezic, Bernard R. Brooks, Benjamin T. Miller, 2011, J. Comput. Chem..

Protein Surface Conservation in Binding Sites

Dusanka Janezic, Nejc Carl, Janez Konc, 2008, J. Chem. Inf. Model..

ProBiS-CHARMMing: Web Interface for Prediction and Optimization of Ligands in Protein Binding Sites

Dusanka Janezic, Bernard R. Brooks, Benjamin T. Miller, 2015, J. Chem. Inf. Model..

Parallel Algorithm for Molecular Dynamics Integration

Dusanka Janezic, Roman Trobec, Izidor Jerebic, 1993, Parallel Comput..

Numerical behaviour of the solution of the BGYB equations for a fluid-rigid wall system

D. Janežič, A. Ažman, B. Borštink, 1981 .

ProBiS-Database: Precalculated Binding Site Similarities and Local Pairwise Alignments of PDB Structures

Dusanka Janezic, Janez Konc, Matej Penca, 2012, J. Chem. Inf. Model..

A Monte Carlo calculation of surface properties of water

D. Janežič, B. Borštnik, A. Ažman, 1980 .

H274Y's Effect on Oseltamivir Resistance: What Happens Before the Drug Enters the Binding Site

Dusanka Janezic, Muhammad Yusuf, Nornisah Mohamed, 2016, J. Chem. Inf. Model..

Enumeration of Conjugated Circuits in Nanotubes

Dusanka Janezic, István Lukovits, D. Janežič, 2004, J. Chem. Inf. Model..

Modeling enzyme-ligand binding in drug discovery

Dusanka Janezic, Janez Konc, Samo Lesnik, 2015, Journal of Cheminformatics.

ProBiS-2012: web server and web services for detection of structurally similar binding sites in proteins

Dusanka Janezic, Janez Konc, Janez Konc, 2012, Nucleic Acids Res..

ProBiS-ligands: a web server for prediction of ligands by examination of protein binding sites

Dusanka Janezic, Janez Konc, Janez Konc, 2014, Nucleic Acids Res..

Topological Complexity of Molecules

Dusanka Janezic, Ante Milicevic, Sonja Nikolic, 2009, Encyclopedia of Complexity and Systems Science.

Ion-size effect within the aqueous solution interface at the Pt(111) surface: molecular dynamics studies.

D. Janežič, A. Godec, M. Gaberšček, 2010, Physical Chemistry, Chemical Physics - PCCP.

The Complexity of Parallel Symplectic Molecular Dynamics Algorithms

Dusanka Janezic, Roman Trobec, Franci Merzel, 1997, J. Chem. Inf. Comput. Sci..

Parallelization of an Implicit Runge-Kutta Method for Molecular Dynamics Integration

Dusanka Janezic, Roman Trobec, R. Trobec, 1994, J. Chem. Inf. Comput. Sci..

Parallel programming library for molecular dynamics simulations

Roman Trobec, Dušanka Janežič, Marjan Šterk, 2004 .

Symplectic molecular dynamics integration using normal mode analysis

Matej Praprotnik, Dušanka Janežič, D. Janežič, 2001 .

Comparison of Parallel Verlet and Implicit Runge-Kutta Methods for Molecular Dynamics Integration

Dusanka Janezic, Roman Trobec, R. Trobec, 1995, J. Chem. Inf. Comput. Sci..

Exact Parallel Maximum Clique Algorithm for General and Protein Graphs

Dusanka Janezic, Matjaz Depolli, Roman Trobec, 2013, J. Chem. Inf. Model..

Discovery of new MurA inhibitors using induced-fit simulation and docking.

Dušanka Janežič, Janez Konc, Stanislav Gobec, 2017, Bioorganic & medicinal chemistry letters.

Retro-Leapfrog and Related Retro Map Operations

Dusanka Janezic, Mircea V. Diudea, Sonja Nikolic, 2006, J. Chem. Inf. Model..

Protein-Protein Binding Site Prediction by Local Structural Alignment

Dusanka Janezic, Nejc Carl, Janez Konc, 2010, J. Chem. Inf. Model..

ProBiS tools (algorithm, database, and web servers) for predicting and modeling of biologically interesting proteins.

Janez Konc, Dušanka Janežič, Janez Konc, 2017, Progress in biophysics and molecular biology.

Molecular dynamics to enhance structure-based virtual screening on cathepsin B

Dusanka Janezic, Milan Hodoscek, Samo Turk, 2015, Journal of Computer-Aided Molecular Design.

Automatic Assembly and Calibration of Models of Enzymatic Reactions Based on Ordinary Differential Equations.

D. Janežič, M. Hodošček, J. Stojan, 2021, Methods in molecular biology.

Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library.

Janez Konc, D. Janežič, S. Turk, 2012, Journal of medicinal chemistry.

Zagreb Indices: Extension to Weighted Graphs Representing Molecules Containing Heteroatoms*

Nenad Trinajstić, Sonja Nikolić, Dušanka Janežič, 2007 .

Nonpeptidic Selective Inhibitors of the Chymotrypsin-Like (β5 i) Subunit of the Immunoproteasome.

Janez Konc, D. Janežič, I. Mlinarič-Raščan, 2016, Angewandte Chemie.

ProBiS: a web server for detection of structurally similar protein binding sites

Dusanka Janezic, Janez Konc, Janez Konc, 2010, Nucleic Acids Res..

Fast Parallel Molecular Simulations

D. Janežič, M. Hodošček, Urban Borstnik, 2005 .

Ligand-based virtual screening interface between PyMOL and LiSiCA

Dusanka Janezic, Janez Konc, Athira Dilip, 2016, Journal of Cheminformatics.

Harmonic analysis of large systems. II. Comparison of different protein models

Dusanka Janezic, Martin Karplus, M. Karplus, 1995, J. Comput. Chem..

Dusanka Janezic, Mircea V. Diudea, Aniela E. Vizitiu, 2007, J. Chem. Inf. Model..

GenProBiS: web server for mapping of sequence variants to protein binding sites

Dusanka Janezic, Blaz Skrlj, Nika Erzen, 2017, Nucleic Acids Res..

Correlating Protein Hot Spot Surface Analysis Using ProBiS with Simulated Free Energies of Protein-Protein Interfacial Residues

Dusanka Janezic, Bernard R. Brooks, Milan Hodoscek, 2012, J. Chem. Inf. Model..