Results 1 to 10 of about 320,805 (264)

Haptic feedback for molecular simulation [PDF]

2009 IEEE/RSJ International Conference on Intelligent Robots and Systems, 2009
In this paper, a new tool dedicated to the analysis and the conception of molecules is presented. It is composed of an adaptive simulation software and a haptic device used to interact with molecules while feeling either the forces applied by the environment or the internal forces.
Bolopion, Aude, Cagneau, Barthelemy, Redon, Stephane, Régnier, Stéphane   +3 more
openaire   +2 more sources

Machine learning analysis of molecular dynamics properties influencing drug solubility

Scientific Reports
Solubility is critical in drug discovery and development, as it significantly influences a medication’s bioavailability and therapeutic efficacy.
Zeinab Sodaei, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Exploring the efficiency of caprylic acid and quaternary ammonium salt-based deep eutectic solvents for separation of CO2 and H2S from gas mixtures using molecular dynamics simulations and COSMO-RS

Chemical Engineering Journal Advances
In the present study, quaternary ammonium salts (QAS) and caprylic acid based deep eutectic solvents (DES) were employed for the separation of CO2 and H2S from natural gas (NG).
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Gholamreza Pazuki, Mohammad Sadegh Avestan   +5 more
doaj   +1 more source

Umbrella Refinement of Ensembles—An Alternative View of Ensemble Optimization

Molecules
The elucidation of protein dynamics, especially in the context of intrinsically disordered proteins, is challenging and requires cooperation between experimental studies and computational analysis.
Johannes Stöckelmaier, Tümay Capraz, Chris Oostenbrink   +2 more
doaj   +1 more source

Graphenyldiene: A new sp2-graphene-like nanosheet

Carbon Trends
The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications.
José A.S. Laranjeira, Nicolas F. Martins, Pablo A. Denis, Julio R. Sambrano   +3 more
doaj   +1 more source

Molecular simulations of peptide amphiphiles [PDF]

Organic & Biomolecular Chemistry, 2017
This review describes recent progress in the area of molecular simulations of peptide assemblies, including peptide-amphiphiles, and drug-amphiphiles.
Anjela Manandhar, Myungshim Kang, Kaushik Chakraborty, Phu K. Tang, Sharon M. Loverde   +4 more
openaire   +2 more sources

A comparative study of deep eutectic solvents based on fatty acids and the effect of water on their intermolecular interactions

Scientific Reports
In this work, intermolecular interactions among the species of fatty acids-based DESs with different hydrogen bond acceptors (HBA) in the adjacent water have been investigated using molecular dynamics (MD) simulation.
Samaneh Barani Pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Gholamreza Pazuki, Vahideh Hadigheh Rezvan   +4 more
doaj   +1 more source

Finite particle size effects on dynamic and structural properties of deep eutectic solvents based on caprylic acid: From a perspective of molecular dynamics simulation

Results in Engineering
The increasing interest of the pharmaceutical industry in deep eutectic solvents (DESs) has heightened the demand for predicting their bulk properties and advancing the development of these eco-friendly solvents.
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi   +2 more
doaj   +1 more source

Molecular structures and optical properties of Schiff bases derived from pyrrole alkyl ketones and 1-aminophethalazine: DFT calculations

Results in Chemistry
The density functional theory (DFT) method at the B3LYP/6-311++G (2d, 2p) level was used to compute the optimized structures of 1-aminophethalazine (I) derived Schiff bases of pyrrole alkyl ketones (II).
Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Jaber Jahanbin Sardroodi   +2 more
doaj   +1 more source

Molecular Dynamics Simulation of Prewetting [PDF]

The Journal of Physical Chemistry C, 2007
Large-scale molecular dynamics simulations are used to determine the phase diagram of a Lennard-Jones system with and without prewetting. The simulations show that the normal condensation in the homogeneous bulk system, in the case of an attractive solid surface, is extended with a single first-order prewetting phase transition to a fluid layer of a ...
openaire   +1 more source