[HTML][HTML] Coarse-grained (hybrid) integrative modeling of biomolecular interactions

J Roel-Touris, AMJJ Bonvin - Computational and structural biotechnology …, 2020 - Elsevier
The computational modeling field has vastly evolved over the past decades. The early
developments of simplified protein systems represented a step** stone towards …

Expanding the applications of the SAFT-γ Mie group-contribution equation of state: prediction of thermodynamic properties and phase behavior of mixtures

AJ Haslam, A González-Pérez, S Di Lecce… - Journal of Chemical & …, 2020 - ACS Publications
We present the latest developments in thermodynamic modeling using the SAFT-γ Mie
group-contribution equation of state. The group database is updated, featuring now 58 …

Molecular simulation of polymers with a SAFT-γ Mie approach

AK Pervaje, CC Walker, EE Santiso - Molecular Simulation, 2019 - Taylor & Francis
We review the group contribution Statistical Associating Fluid Theory with Mie interaction
potentials (SAFT-γ Mie) approach for building coarse-grained models for molecular …

[HTML][HTML] Extending the fused-sphere SAFT-γ Mie force field parameterization approach to poly (vinyl butyral) copolymers

CC Walker, J Genzer, EE Santiso - The Journal of Chemical Physics, 2020 - pubs.aip.org
SAFT-γ Mie, a molecular group-contribution equation of state with foundations in the
statistical associating fluid theory framework, is a promising means for develo** accurate …

Performance of molecular dynamics simulation for predicting of solvation free energy of neutral solutes in methanol

M Emamian, H Azizpour, H Moradi… - Chemical Product and …, 2022 - degruyter.com
In this study, molecular dynamics simulation was applied for calculating solvation free
energy of 16 solute molecules in methanol solvent. The thermodynamic integration method …

[HTML][HTML] SAFT-γ force field for the simulation of molecular fluids 9: Coarse-grained models for polyaromatic hydrocarbons describing thermodynamic, interfacial …

M Fayaz-Torshizi, EJ Graham, CS Adjiman… - Journal of Molecular …, 2023 - Elsevier
Coarse-grained models of polyaromatic hydrocarbons parametrized by employing the SAFT-
γ Mie approach are presented and assessed by comparison with experimental data and all …

On the Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity

J Setiadi, F Biedermann, W Nau, MK Gilson - 2025 - chemrxiv.org
The role of water displacement in noncovalent binding has been debated in the fields of
supramolecular chemistry and drug design. We use molecular dynamics simulations of …

[PDF][PDF] EQUILÍBRIO DE FASES DE MISTURAS COMPLEXAS RECONSTRUÍDAS MOLECULARMENTE UTILIZANDO A EQUAÇÃO DE ESTADO SAFT-γ MIE

DT Fernandes - 2023 - w1files.solucaoatrio.net.br
1.1 Motivação Este trabalho propõe a união da técnica de reconstrução molecular e a
equação de estado SAFT-γ Mie para modelagem do equilíbrio de fases de misturas …

[LIBRO][B] Development of Accurate Coarse-Grained Polymer Molecular Models and a Framework for Copolymer Sequence Characterization via the Kerr Effect

CC Walker - 2019 - search.proquest.com
Copolymers, macromolecules which contain more than one type of monomer chemical unit,
are highly versatile materials in that control over the spatial arrangement of comonomers …

[CITAS][C] On the study of biomolecular interactions at different resolutions: Does size matter?

JL Roel Touris - 2021 - Utrecht University