scholarly journals Anisotropic Electrostatic Interactions in Coarse-Grained Water Models to Enhance the Accuracy and Speed-Up Factor of Mesoscopic Simulations

2021 ◽  
Author(s):  
Francesco Maria Bellussi ◽  
Otello Maria Roscioni ◽  
Matteo Ricci ◽  
Matteo Fasano
Keyword(s):  
Electrostatic Interactions ◽  
Coarse Grained ◽  
Speed Up ◽  
Water Models ◽  
Mesoscopic Simulations

scholarly journals Balanced Sparsity for Efficient DNN Inference on GPU

2019 ◽  
Vol 33 ◽  
pp. 5676-5683 ◽  
Author(s):  
Zhuliang Yao ◽  
Shijie Cao ◽  
Wencong Xiao ◽  
Chen Zhang ◽  
Lanshun Nie
Keyword(s):  
Deep Neural Networks ◽  
General Purpose ◽  
Coarse Grained ◽  
Efficient Computation ◽  
Model Accuracy ◽  
Sparse Model ◽  
Model Inference ◽  
Fine Grained ◽  
Practical Inference ◽  
Speed Up

In trained deep neural networks, unstructured pruning can reduce redundant weights to lower storage cost. However, it requires the customization of hardwares to speed up practical inference. Another trend accelerates sparse model inference on general-purpose hardwares by adopting coarse-grained sparsity to prune or regularize consecutive weights for efficient computation. But this method often sacrifices model accuracy. In this paper, we propose a novel fine-grained sparsity approach, Balanced Sparsity, to achieve high model accuracy with commercial hardwares efficiently. Our approach adapts to high parallelism property of GPU, showing incredible potential for sparsity in the widely deployment of deep learning services. Experiment results show that Balanced Sparsity achieves up to 3.1x practical speedup for model inference on GPU, while retains the same high model accuracy as finegrained sparsity.

scholarly journals Adsorption of Lysozyme Into a Charged Confining Pore

2021 ◽  
Author(s):  
Sidney Carvalho ◽  
Ralf Metzler ◽  
Andrey Cherstvy ◽  
Daniel Caetano
Keyword(s):  
Electrostatic Interactions ◽  
Active Sites ◽  
Coarse Grained ◽  
Pore Surface ◽  
Solution Ph ◽  
Coarse Grained Model ◽  
Egg White Lysozyme ◽  
Constant Ph ◽  
Pka Shift ◽  
Effects Of Ph

Several applications arise from the confinement of proteins on surfaces since their stability and biological activity are enhanced. It is also known that the way a protein adsorbs on the surface is important for its biological function since its active sites should not be obstructed. In this study, the adsorption properties of hen egg-white Lysozyme, HEWL, into a negatively charged silica pore is examined employing a coarse-grained model and constant-pH Monte Carlo simulations. The role of electrostatic interactions is taken into account when including the Debye-Hueckel potentials into the Ca structure-based model. We evaluate the effects of pH, salt concentration, and pore radius on the protein preferential orientation and spatial distribution of its residues regarding the pore surface. By mapping the residues that stay closer to the pore surface, we find the increase of pH leads to orientational changes of the adsorbed protein when the solution pH gets closer to the HEWL isoelectric point. At these conditions, the pKa shift of these important residues caused by the adsorption into the charged confining surface results in a HEWL charge distribution that stabilizes the adsorption in the observed protein orientation. We compare our observations to the results of pKa shift for HEWL available in the literature and to some experimental data.

scholarly journals Sequence-dependent Three Interaction Site (TIS) Model for Single and Double-stranded DNA

2018 ◽  
Author(s):  
Debayan Chakraborty ◽  
Naoto Hori ◽  
D. Thirumalai
Keyword(s):  
Electrostatic Interactions ◽  
Persistence Length ◽  
Data Bank ◽  
Coarse Grained ◽  
Force Extension ◽  
Sequence Dependence ◽  
Coarse Grained Model ◽  
Interaction Sites ◽  
Double Stranded Dna ◽  
Centers Of Mass

AbstractWe develop a robust coarse-grained model for single and double stranded DNA by representing each nucleotide by three interaction sites (TIS) located at the centers of mass of sugar, phosphate, and base. The resulting TIS model includes base-stacking, hydrogen bond, and electrostatic interactions as well as bond-stretching and bond angle potentials that account for the polymeric nature of DNA. The choices of force constants for stretching and the bending potentials were guided by a Boltzmann inversion procedure using a large representative set of DNA structures extracted from the Protein Data Bank. Some of the parameters in the stacking interactions were calculated using a learning procedure, which ensured that the experimentally measured melting temperatures of dimers are faithfully reproduced. Without any further adjustments, the calculations based on the TIS model reproduces the experimentally measured salt and sequence dependence of the size of single stranded DNA (ssDNA), as well as the persistence lengths of poly(dA) and poly(dT) chains. Interestingly, upon application of mechanical force the extension of poly(dA) exhibits a plateau, which we trace to the formation of stacked helical domains. In contrast, the force-extension curve (FEC) of poly(dT) is entropic in origin, and could be described by a standard polymer model. We also show that the persistence length of double stranded DNA, formed from two complementary ssDNAs with one hundred and thirty base pairs, is consistent with the prediction based on the worm-like chain. The persistence length, which decreases with increasing salt concentration, is in accord with the Odijk-Skolnick-Fixman theory intended for stiff polyelectrolyte chains near the rod limit. The range of applications, which did not require adjusting any parameter after the initial construction based solely on PDB structures and melting profiles of dimers, attests to the transferability and robustness of the TIS model for ssDNA and dsDNA.

PSO-Assisted Development of New Transferable Coarse-Grained Water Models

2018 ◽  
Vol 122 (6) ◽  
pp. 1958-1971 ◽  
Author(s):  
Karteek K. Bejagam ◽  
Samrendra Singh ◽  
Yaxin An ◽  
Carter Berry ◽  
Sanket A. Deshmukh
Keyword(s):  
Coarse Grained ◽  
Water Models

A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

2017 ◽  
Vol 146 (5) ◽  
pp. 054501 ◽  
Author(s):  
Julian Michalowsky ◽  
Lars V. Schäfer ◽  
Christian Holm ◽  
Jens Smiatek
Keyword(s):  
Force Field ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Coarse Grained ◽  
Water Model ◽  
Martini Force Field

scholarly journals Coarse-grained dynamic RNA titration simulations

2019 ◽  
Vol 9 (3) ◽  
pp. 20180066 ◽  
Author(s):  
S. Pasquali ◽  
E. Frezza ◽  
F. L. Barroso da Silva
Keyword(s):  
Electrostatic Interactions ◽  
Molecular Organization ◽  
Coarse Grained ◽  
Solution Ph ◽  
Dynamic Simulations ◽  
Rna Molecules ◽  
Coarse Grained Model ◽  
Constant Ph ◽  
Conformational Plasticity ◽  
And Function

Electrostatic interactions play a pivotal role in many biomolecular processes. The molecular organization and function in biological systems are largely determined by these interactions. Owing to the highly negative charge of RNA, the effect is expected to be more pronounced in this system. Moreover, RNA base pairing is dependent on the charge of the base, giving rise to alternative secondary and tertiary structures. The equilibrium between uncharged and charged bases is regulated by the solution pH, which is therefore a key environmental condition influencing the molecule’s structure and behaviour. By means of constant-pH Monte Carlo simulations based on a fast proton titration scheme, coupled with the coarse-grained model HiRE-RNA, molecular dynamic simulations of RNA molecules at constant pH enable us to explore the RNA conformational plasticity at different pH values as well as to compute electrostatic properties as local p K a values for each nucleotide.

Exploring the utility of coarse-grained water models for computational studies of interfacial systems

2010 ◽  
Vol 108 (15) ◽  
pp. 2007-2020 ◽  
Author(s):  
Xibing He ◽  
Wataru Shinoda ◽  
Russell DeVane ◽  
Michael L. Klein
Keyword(s):  
Coarse Grained ◽  
Computational Studies ◽  
Water Models

APPLICATION OF NOVEL CLONAL ALGORITHM IN MULTIOBJECTIVE OPTIMIZATION

2010 ◽  
Vol 09 (02) ◽  
pp. 239-266 ◽  
Author(s):  
JIANYONG CHEN ◽  
QIUZHEN LIN ◽  
QINGBIN HU
Keyword(s):  
Multiobjective Optimization ◽  
Coarse Grained ◽  
Pareto Optimal ◽  
Pareto Optimal Front ◽  
Fine Grained ◽  
Initial Stage ◽  
Speed Up ◽  
Main Notion ◽  
Hybrid Mutation Operator ◽  
Cooling Schedule

In this paper, a novel clonal algorithm applied in multiobjecitve optimization (NCMO) is presented, which is designed from the improvement of search operators, i.e. dynamic mutation probability, dynamic simulated binary crossover (D-SBX) operator and hybrid mutation operator combining with Gaussian and polynomial mutations (GP-HM) operator. The main notion of these approaches is to perform more coarse-grained search at initial stage in order to speed up the convergence toward the Pareto-optimal front. Once the solutions are getting close to the Pareto-optimal front, more fine-grained search is performed in order to reduce the gaps between the solutions and the Pareto-optimal front. Based on this purpose, a cooling schedule is adopted in these approaches, reducing the parameters gradually to a minimal threshold, the aim of which is to keep a desirable balance between fine-grained search and coarse-grained search. By this means, the exploratory capabilities of NCMO are enhanced. When compared with various state-of-the-art multiobjective optimization algorithms developed recently, simulation results show that NCMO has remarkable performance.

How the Antimicrobial Peptides Kill Bacteria: Computational Physics Insights

2012 ◽  
Vol 11 (3) ◽  
pp. 709-725 ◽  
Author(s):  
Licui Chen ◽  
Lianghui Gao ◽  
Weihai Fang ◽  
Leonardo Golubovic
Keyword(s):  
Electrostatic Interactions ◽  
Constant Pressure ◽  
Membrane Lipids ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Hydrophobic Domain ◽  
Vital Functions ◽  
Dissipative Particle Dynamics Simulation

AbstractIn the present article, coarse grained Dissipative Particle Dynamics simulation with implementation of electrostatic interactions is developed in constant pressure and surface tension ensemble to elucidate how the antimicrobial peptide molecules affect bilayer cell membrane structure and kill bacteria. We find that peptides with different chemical-physical properties exhibit different membrane obstructing mechanisms. Peptide molecules can destroy vital functions of the affected bacteria by translocating across their membranes via worm-holes, or by associating with membrane lipids to form hydrophilic cores trapped inside the hydrophobic domain of the membranes. In the latter model, the affected membranes are strongly buckled, in accord with very recent experimental observations [G. E. Fantner et al., Nat. Nanotech., 5 (2010), pp. 280-285].

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