70 citations · 328 across the 13 of their papers we have counts for
12 papers
From populations to absolute binding affinities in molecular simulations: exact volumetric terms and practical estimators
Davide Mandelli, Emiliano Ippoliti, Charles Plate
We present a statistical-mechanics framework for computing equilibrium binding constants in the dilute limit. From first principles, we derive a general expression relating …
Multiscale Biomolecular Simulations in the Exascale Era
David Carrasco-Busturia, Emiliano Ippoliti, Simone Meloni +2
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Q…
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė +13
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory.…
Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh +5
We present an interface of the wavefunction-based quantum-chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantummechanical (QM)…
Proton Dynamics in Protein Mass Spectrometry
Jinyu Li, Wenping Lyu, Giulia Rossetti +7
Native electrospray ionization/ion mobility-mass spectrometry (ESI/IM-MS) allows an accurate determination of low-resolution structural features of proteins. Yet, the presence of p…
Demonstrative and non-demonstrative reasoning by analogy
Emiliano Ippoliti
The paper analizes a set of issues related to analogy and analogical reasoning, namely: 1) The problem of analogy and its duplicity; 2) The role of analogy in demonstrative reasoni…