Lista de obras -

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. I. Backbone potentials of coarse-grained polypeptide chains

artículo científico publicado en 2017

A unified coarse-grained model of biological macromolecules based on mean-field multipole-multipole interactions

artículo científico publicado en 2014

Assessment of two theoretical methods to estimate potentiometric titration curves of peptides: comparison with experiment

artículo científico publicado en 2006

Calculations of pKa Values of Selected Pyridinium and Its N-Oxide Ions in Water and Acetonitrile

scientific article published on 08 January 2020

Can Nitriles Be Stronger Bases Than Proton Sponges in the Gas Phase? A Computational Analysis

artículo científico publicado en 2015

Coarse-Grained Models of Proteins: Theory and Applications

Effects of Positive and Negative Ionization on Prototropy in Pyrimidine Bases: An Unusual Case of Isocytosine

scientific article published on 24 September 2018

Fluorescence quenching of fluoroquinolone antibiotics by 4-hydroxy-TEMPO in aqueous solution

artículo científico publicado en 2014

Further evidence for the absence of polyproline II stretch in the XAO peptide.

artículo científico publicado en 2007

Geometric consequences of electron delocalization for adenine tautomers in aqueous solution.

artículo científico publicado en 2014

Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape

artículo científico publicado en 2020

Introduction of Phosphorylated Residues into the UNRES Coarse-Grained Model: Toward Modeling of Signaling Processes

scientific article published on 26 June 2019

Metallopharmaceuticals in Therapy - a New Horizon for Scientific Research

artículo científico publicado en 2017

Modern Approach to Medical Diagnostics - the Use of Separation Techniques in Microorganisms Detection.

artículo científico publicado en 2017

New benzothiazole based copper(II) hydrazone Schiff base complexes for selective and environmentally friendly oxidation of benzylic alcohols: The importance of the bimetallic species tuned by the choice of the counterion

artículo científico publicado en 2020

Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models

Potential of mean force of association of large hydrophobic particles: toward the nanoscale limit.

artículo científico publicado en 2010

Potential of mean force of hydrophobic association: dependence on solute size.

artículo científico publicado en 2007

Quantum-chemical studies on the favored and rare tautomers of neutral and redox adenine.

artículo científico publicado en 2013

Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers

artículo científico publicado en 2020

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

article

Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 1. Approximate expression for the free energy of hydrophobic association based on a Gaussian-overlap model

artículo científico publicado en 2007

Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 2. Tests with simple spherical systems

artículo científico publicado en 2007

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

artículo científico publicado en 2008

The Azatriquinenamine Trimer-A Novel Proton Chelate Azatriquinanes, Part 3. This work was financially supported by the University of Nottingham and the Polish State Committee for Scientific Research (grant DS/8231-4-0097-1). We also thank the EPSRC

Theoretical Studies of Interactions between O-Phosphorylated and Standard Amino-Acid Side-Chain Models in Water

artículo científico publicado en 2015

Theoretical calculations of homoconjugation equilibrium constants in systems modeling acid-base interactions in side chains of biomolecules using the potential of mean force.

artículo científico publicado en 2005

Toward temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. II. Molecular dynamics study of pairs of different types of interactions in water at various temperatures

artículo científico publicado en 2012

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.

artículo científico publicado en 2009

Lista de obras de

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. I. Backbone potentials of coarse-grained polypeptide chains

A unified coarse-grained model of biological macromolecules based on mean-field multipole-multipole interactions

Assessment of two theoretical methods to estimate potentiometric titration curves of peptides: comparison with experiment

Calculations of pKa Values of Selected Pyridinium and Its N-Oxide Ions in Water and Acetonitrile

Can Nitriles Be Stronger Bases Than Proton Sponges in the Gas Phase? A Computational Analysis

Coarse-Grained Models of Proteins: Theory and Applications

Effects of Positive and Negative Ionization on Prototropy in Pyrimidine Bases: An Unusual Case of Isocytosine

Fluorescence quenching of fluoroquinolone antibiotics by 4-hydroxy-TEMPO in aqueous solution

Further evidence for the absence of polyproline II stretch in the XAO peptide.

Geometric consequences of electron delocalization for adenine tautomers in aqueous solution.

Influence of Ionic Strength on Hydrophobic Interactions in Water: Dependence on Solute Size and Shape

Introduction of Phosphorylated Residues into the UNRES Coarse-Grained Model: Toward Modeling of Signaling Processes

Metallopharmaceuticals in Therapy - a New Horizon for Scientific Research

Modern Approach to Medical Diagnostics - the Use of Separation Techniques in Microorganisms Detection.

New benzothiazole based copper(II) hydrazone Schiff base complexes for selective and environmentally friendly oxidation of benzylic alcohols: The importance of the bimetallic species tuned by the choice of the counterion

Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models

Potential of mean force of association of large hydrophobic particles: toward the nanoscale limit.

Potential of mean force of hydrophobic association: dependence on solute size.

Quantum-chemical studies on the favored and rare tautomers of neutral and redox adenine.

Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers

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

Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 1. Approximate expression for the free energy of hydrophobic association based on a Gaussian-overlap model

Simple physics-based analytical formulas for the potentials of mean force for the interaction of amino acid side chains in water. 2. Tests with simple spherical systems

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

The Azatriquinenamine Trimer-A Novel Proton Chelate Azatriquinanes, Part 3. This work was financially supported by the University of Nottingham and the Polish State Committee for Scientific Research (grant DS/8231-4-0097-1). We also thank the EPSRC

Theoretical Studies of Interactions between O-Phosphorylated and Standard Amino-Acid Side-Chain Models in Water

Theoretical calculations of homoconjugation equilibrium constants in systems modeling acid-base interactions in side chains of biomolecules using the potential of mean force.

Toward temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. II. Molecular dynamics study of pairs of different types of interactions in water at various temperatures

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.