Raffaello Potestio

род занятий: исследователь

официальный сайт: www2.mpip-mainz.mpg.de/~potestio

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Статьи 43

Дата

Заголовок

Авторы

2022-07-15

In Search of a Dynamical Vocabulary: A Pipeline to Construct a Basis of Shared Traits in Large-Scale Motions of Proteins

Thomas Tarenzi, Marta Rigoli, Raffaello Potestio
2020-06-11

Ligand-protein interactions in lysozyme investigated through a dual-resolution model

Raffaello Potestio, Kurt Kremer
2020-10-27

An Information-Theory-Based Approach for Optimal Model Reduction of Biomolecules

Roberto Menichetti, M Scott Shell, Raffaello Potestio
2019-02-28

Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor-Ligand Complexes

Thomas Tarenzi, Raffaello Potestio, Paolo Carloni
2019-04-19

A deep learning approach to the structural analysis of proteins

Marco Giulini, Raffaello Potestio
2019-10-01

Steering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differences

Maziar Heidari, Robinson Cortes-Huerto, Raffaello Potestio, Kurt Kremer
2019-11-04

Tackling the Limitations of Copolymeric Small Interfering RNA Delivery Agents by a Combined Experimental-Computational Approach

Maziar Heidari, Mark Helm, Kaloian Koynov, Felix Schacher, Raffaello Potestio, Kalina Peneva
2019-07-03

Computational methods in the study of self-entangled proteins: a critical appraisal

Raffaello Potestio
2019-04-19

Envisioning data sharing for the biocomputing community

Enrico Riccardi, Sergio Pantano, Raffaello Potestio
2019-06-07

Searching the Optimal Folding Routes of a Complex Lasso Protein

Raffaello Potestio
2018-06-07

Finite-size integral equations in the theory of liquids and the thermodynamic limit in computer simulations

Raffaello Potestio
2018-06-20

Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids

Maziar Heidari, Kurt Kremer, Raffaello Potestio
2018-05-23

Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations

Raffaello Potestio
2018-12-14

Optimal Coarse-Grained Site Selection in Elastic Network Models of Biomolecules

Raffaello Potestio
2017-12-01

From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

Raffaello Potestio, Kurt Kremer
2017-10-09

Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme.

Raffaello Potestio, Paolo Carloni
2017-06-01

Using force-based adaptive resolution simulations to calculate solvation free energies of amino acid sidechain analogues.

Raffaello Potestio, Kurt Kremer
2017-01-01

Erratum: "Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties" [J. Chem. Phys. 142, 195101 (2015)].

Raffaello Potestio, Kurt Kremer
2017-11-13

Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles

Kamal Asadi, Raffaello Potestio, Davide Donadio, Gerhard Jakob, Wolfgang Tremel
2016-06-22

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials

Raffaello Potestio, Davide Donadio
2016-05-23

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations.

Raffaello Potestio, Davide Donadio, Kurt Kremer
2016-12-01

Adaptive resolution simulation of oligonucleotides.

Raffaello Potestio, Kurt Kremer, Paulo A Netz
2016-10-01

Communication: Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations.

Raffaello Potestio
2016-10-03

A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site.

Raffaello Potestio, Kurt Kremer
2016-07-06

Adaptive Resolution Simulations with Self-Adjusting High-Resolution Regions.

Raffaello Potestio, Kurt Kremer
2016-07-01

The relative entropy is fundamental to adaptive resolution simulations

Raffaello Potestio
2016-09-22

Role of Bending Energy and Knot Chirality in Knot Distribution and Their Effective Interaction along Stretched Semiflexible Polymers

Rudolf Podgornik, Raffaello Potestio, Luca Tubiana
2015-05-01

Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties.

Raffaello Potestio, Kurt Kremer
2015-07-02

Two Adhesive Sites Can Enhance the Knotting Probability of DNA

Raffaello Potestio
2015-10-29

Discretized knot motion on a tensioned fiber induced by transverse waves

Raffaello Potestio, Luca Tubiana
2015-12-01

Folding of small knotted proteins: Insights from a mean field coarse-grained model

Raffaello Potestio
2015-02-01

Statistical mechanics of Hamiltonian adaptive resolution simulations

Rafael Delgado-Buscalioni, Raffaello Potestio, Davide Donadio

Human - wd:Q41049536

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