Results 71 to 80 of about 9,130,676 (246)
Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics
Molecules, 2016 Chemoinformatics, due to its power in gathering information at the molecular level, has a wide array of important applications to biology, including fundamental biochemical studies and drug discovery and optimization.
Guanyu Wang
doaj +1 more source
FEBS Open Bio, EarlyView.Biophysical characterisation shows that NanX, a membrane transport protein from the major facilitator superfamily (MFS), forms both monomers and dimers after purification. AlphaFold modelling and substrate docking provide information on residues likely involved in substrate recognition for NanX and another MFS member, NanT.
Michael C. Newton‐Vesty +13 more
wiley +1 more source
Molecular dynamics simulation of tricaproin in gas phase using machine-learning potential ANI2x
, 2021 Tricaproin (Glycerol trihexanoate) is an example of a triglyceride molecule with very short alkyl tails attached to the glycerol moiety, and this deposit contains a 10 ns long simulation of tricaproin in a gas phase.
Molecular Dynamics +1 more
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Molecular dynamics simulation study of ultrasound induced cavitation
Ultrasonics SonochemistryCavitation, though widely studied, has aspects that remain poorly understood, especially at the microlevel. This study employs molecular dynamics simulations using LAMMPS to investigate cavitation processes under sinusoidal ultrasonic forces, examining ...
Weixiang Lin +4 more
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Molecular Dynamics Simulation of High Density DNA Arrays
Computation, 2018 Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural ...
Rudolf Podgornik +2 more
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Adenosine triphosphate as a modulator of protein interactions and stability
FEBS Open Bio, EarlyView.ATP is best known as the cell's energy currency, but it also shapes how proteins fold, interact, aggregate and form biomolecular condensates. This review explains the emerging physical principles behind these effects, including weak binding to charged protein regions, magnesium‐dependent behaviour and concentration‐dependent control of protein ...
Shuyuan Tan, Robin Curtis
wiley +1 more source
Modelling abrasive machining techniques using molecular dynamics [PDF]
, 2008 The development of ultra–precision processes which can achieve nanometre surface finishes and tolerances is now a critical requirement for many applications in medical, electronics and energy industry.
Oluwajobi, Akinjide O., Chen, Xun
core +3 more sources
Molecular Components and Molecular Modelling for Asphalt: A Review
Advanced Physics ResearchAsphalt is a complex, heterogeneous organic mixture increasingly used in modern pavement. With the rising traffic load and sustainable strategies, developing high‐performance asphalt materials becomes crucial, which relies on the understanding of the ...
Zhijin Wang +4 more
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Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1
FEBS Open Bio, EarlyView.The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn +2 more
wiley +1 more source
GPU-accelerated molecular dynamics simulation of solid covalent crystals
, 2012 Graphics processing unit (GPU) is becoming a powerful computational tool in science and engineering. In this paper, different from previous molecular dynamics (MD) simulation with pair potentials and many-body potentials, two MD simulation algorithms ...
Hou, Chaofeng, Ge, Wei, Hou, CF
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