Results 21 to 30 of about 628,558 (285)
Molecular modelling of cementitious materials: current progress and benefits
RILEM Technical Letters, 2023 Developing new sustainable concrete technology has become an urgent need, requiring faster and deeper insights into the fundamental mechanisms driving the cement hydration reactions. Molecular simulations have the potential to provide such understanding
Aslam Kunhi Mohamed +3 more
doaj +1 more source
Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]
, 2016 This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A +3 more
core +2 more sources
A Complexity O(1) Priority Queue for Event Driven Molecular Dynamics Simulations [PDF]
, 2006 We propose and implement a priority queue suitable for use in event driven molecular dynamics simulations. All operations on the queue take on average O(1) time per collision.
Alder +31 more
core +2 more sources
Molecular dynamics simulations on dextran hydrogels
e-Polymers, 2013 To probe the detailed structure of dextran hydrogels, periodical models for three dextran hydrogel systems with different dextran contents have been constructed and compared using molecular dynamic simulations.
Chen Jun +4 more
doaj +1 more source
Phase behaviour and dynamics in primitive models of molecular ionic liquids [PDF]
, 2011 The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and cation-shape anisotropy,
Camp, P. J., Ganzenmüller, G. C.
core +5 more sources
Molecular Dynamics Simulation [PDF]
, 2014 The contributions collected in this book move from the quantum-statistical description to the validity of classical modeling; they present some perspectives in the algorithmic and in the enhanced sampling approaches, tackling some longstanding challenges to simulation in the area of non-equilibrium, rare events, mesoscale and quantum-classical ...
Ciccotti, Giovanni +2 more
openaire +3 more sources
Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors
Molecules, 2023 Ordinary small molecule de novo drug design is time-consuming and expensive. Recently, computational tools were employed and proved their efficacy in accelerating the overall drug design process. Molecular dynamics (MD) simulations and a derivative of MD,
Rosario Tomarchio +6 more
doaj +1 more source
Molecular Dynamics Simulations of Detonation Instability
, 2008 After making modifications to the Reactive Empirical Bond Order potential for Molecular Dynamics (MD) of Brenner et al. in order to make the model behave in a more conventional manner, we discover that the new model exhibits detonation instability, a ...
Andrew J. Heim +4 more
core +1 more source
Molecular dynamics simulations of lead clusters
, 2001 Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)).
A. Guinier +37 more
core +1 more source
Molecular Dynamics Simulations of Weak Detonations [PDF]
, 2011 Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave.
A. N. Dremin +15 more
core +2 more sources