[HTML][HTML] Coarse-grained (hybrid) integrative modeling of biomolecular interactions
The computational modeling field has vastly evolved over the past decades. The early
developments of simplified protein systems represented a step** stone towards …
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 …
group-contribution equation of state. The group database is updated, featuring now 58 …
Molecular simulation of polymers with a SAFT-γ Mie approach
We review the group contribution Statistical Associating Fluid Theory with Mie interaction
potentials (SAFT-γ Mie) approach for building coarse-grained models for molecular …
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
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 …
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
In this study, molecular dynamics simulation was applied for calculating solvation free
energy of 16 solute molecules in methanol solvent. The thermodynamic integration method …
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 …
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 …
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
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 …
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 …
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 …
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