Concept

Champ de force (chimie)

Publications associées (379)

Multi-sulfonated ligands on gold nanoparticles as virucidal antiviral for Dengue virus

Francesco Stellacci, Quy Ong Khac, Özgün Kocabiyik

Dengue virus (DENV) causes 390 million infections per year. Infections can be asymptomatic or range from mild fever to severe haemorrhagic fever and shock syndrome. Currently, no effective antivirals or safe universal vaccine is available. In the present w ...

NATURE PUBLISHING GROUP2020

The role of histone tails in nucleosome stability: An electrostatic perspective

Alessandro Samuele Patelli

We propose a methodology for the study of protein-DNA electrostatic interactions and apply it to clarify the effect of histone tails in nucleosomes. This method can be used to correlate electrostatic interactions to structural and functional features of pr ...

2020

The large charge expansion and AdS/CFT

Anton Reyes De La Fuente, Jann Zosso

The scaling dimensions of charged operators in conformal field theory were recently computed in a large charge expansion. We verify this expansion in a dual AdS model. Specifically, we numerically construct solitonic boson star solutions of Einstein-Maxwel ...

SPRINGER2020

SCALE/AMPX multigroup libraries for sodium-cooled fast reactor systems

Andreas Pautz, Winfried Zwermann, Friederike Bostelmann

New multigroup cross section libraries and associated covariance files that are optimized for the analysis of sodium-cooled fast reactors were generated with the AMPX tools distributed with the SCALE code system. These new libraries account for the fast ne ...

PERGAMON-ELSEVIER SCIENCE LTD2020

AMBER and CHARMM Force Fields Inconsistently Portray the Microscopic Details of Phosphorylation

Veronika Juraskova

Phosphorylation of serine, threonine, and tyrosine is one of the most frequently occurring and crucial post-translational modifications of proteins often associated with important structural and functional changes. We investigated the direct effect of phos ...

AMER CHEMICAL SOC2019

i-PI 2.0: A universal force engine for advanced molecular simulations

Michele Ceriotti, David Mark Wilkins, Bingqing Cheng, Venkat Kapil, Riccardo Petraglia, Gareth Aneurin Tribello, Mariana Rossi Carvalho, Benjamin Aaron Helfrecht, Robert Horst Meissner, Alice Cuzzocrea, Sébastien Pierre Bienvenue, Przemyslaw Juda, Wei Fang

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

The Role of Post-translational Modifications on the Energy Landscape of Huntingtin N-Terminus

Hilal Lashuel, Charlotte Julie Caroline Gehin

Huntington disease is a neurodegenerative disease characterized by a polymorphic tract of polyglutamine repeats in exon 1 of the huntingtin protein, which is thought to be responsible for protein aggregation and neuronal death. The polyglutamine tract is p ...

2019

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Jógvan Magnus Olsen, Paolo Carloni

We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...

2019

Atomistic-continuum coupling of random alloys

William Curtin, Till Junge, Shankha Nag

Random alloys are multicomponent systems where the atomic type on each lattice site is independent of the atom types on any other lattice site. The fluctuations in local atomic configurations inherent to the random alloy prevents the accurate application o ...

IOP PUBLISHING LTD2019

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Satoshi Takahama, Mária Lbadaoui-Darvas

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

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