prof. dr hab. Cezary Czaplewski
Zatrudnienie
- 2017 - 2021 assistant professor (part-time) w Wydział Fizyki Technicznej i Matematyki Stosowanej
Publikacje
Filtry
wszystkich: 137
Katalog Publikacji
Rok 2006
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A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low‐Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United‐Residue Force Field
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Molecular dynamics study of amyloid formation of two Abl-SH3 domain peptides
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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The Protein Folding Problem
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Rok 2007
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Meta-computations on the CLUSTERIX Grid
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Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
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Molecular Simulations of Rhodopsin Tetrameter
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Potential of Mean Force of Hydrophobic Association: Dependence on Solute Size
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 3. Calculation and Parameterization of the Potentials of Mean Force of Pairs of Identical Hydrophobic Side Chains
Publikacja
Rok 2008
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Computational techniques for efficient conformational sampling of proteins
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Conformation-activity relationships ofcyclo-constrained µ/δ opioid agonists derived from theN-terminal tetrapeptide segment of dermorphin/deltorphin
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part II: studies in the SDS micelle
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Deltorphin analogs restricted via a urea bridge: structure and opioid activity
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Implementations of Nosé–Hoover and Nosé–Poincaré thermostats in mesoscopic dynamic simulations with the united-residue model of a polypeptide chain
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. IV. Pairs of Different Hydrophobic Side Chains
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Simulation of Protein Structure and Dynamics with the Coarse-Grained UNRES Force Field
Publikacja
Rok 2009
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Conformation-activity relationships of cyclo-constrained μ/5 opioid agonists derived from the N-terminal tetrapeptide segment of dermorphin/deltorphin
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Deltorphin analogs restricted via a urea bridge: structure and opioid activity
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Dynamics study on single and multiple β-sheets
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
Publikacja
Rok 2010
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A DFT/TD DFT study of the structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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Investigation of Protein Folding by Coarse-Grained Molecular Dynamics with the UNRES Force Field
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Potential of Mean Force of Association of Large Hydrophobic Particles: Toward the Nanoscale Limit
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Theoretical study of polymerization mechanism of p-xylylene based polymers
PublikacjaObliczenia kwantowe mechanizmu polimeryzacji parylenów, opartych o cząsteczki p-ksylilenów. Praca zawiera wyniki szczegółowych obliczeń wszystkich etapów polimeryzacji, wnioski dotyczące znalezionych stanów kwantowych i energetyki poszczególnych etapów procesu.
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Theoretical Study of Polymerization Mechanism of p-Xylylene Based Polymers
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Towards Temperature Dependent Coarse-grained Potential of Side-chain Interactions for Protein Folding Simulations
Publikacja
Rok 2011
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1,4-DHP-lipid parameters and rod like micellae
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Coarse-Grained Models of Proteins: Theory and Applications
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublikacjaParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films
Publikacja
Rok 2012
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1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins
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Molecular dynamics simulation of polymerization of p-xylylene
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Multiple β-sheet molecular dynamics of amyloid formation from two ABl-SH3 domain peptides
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
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Rok 2013
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Acid–base properties of 3-[2-(pyridyl)benzoxazol-5-yl]alanine derivatives in the ground and excited state. Experimental and theoretical studies
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Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
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Lessons from application of the UNRES force field to predictions of structures of CASP10 targets
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Photophysical properties of 3-[2-(N-phenylcarbazolyl)benzoxazol-5-yl]alanine derivatives – experimental and theoretical studies
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Rok 2014
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A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
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Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements
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Rapid communication: Computational simulation and analysis of a candidate for the design of a novel silk-based biopolymer
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Solvatochromic studies of pull–push molecules containing dimethylaniline and aromatic hydrocarbon linked by an acetylene unit
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Rok 2015
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A Maximum-Likelihood Approach to Force-Field Calibration
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Common functionally important motions of the nucleotide‐binding domain of H sp70
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Experimental and theoretical studies of spectroscopic properties of simple symmetrically substituted diphenylbuta-1,3-diyne derivatives
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Experimental and theoretical studies of the spectroscopic properties of simple symmetrically substituted diphenylacetylene derivatives
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wyświetlono 530 razy