Article
Physics, Condensed Matter
Bo Zhang, Zheyong Fan, C. Y. Zhao, Xiaokun Gu
Summary: This paper introduces a new algorithm optimized for calculating lattice thermal conductivity on GPUs, significantly improving double precision performance by two to three orders of magnitude compared to CPU. A new open-source code, GPU_PBTE, has been developed for studying the thermal transport properties of materials.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Computer Science, Information Systems
Cihangir Tezcan
Summary: This work focuses on the performance of the AES algorithm on GPUs, achieving significant breakthroughs in optimization to provide higher encryption throughput and surpassing CPU performance with hardware instructions and traditional FPGA clusters. Transitioning from AES-128 to AES-256 on GPUs has been proven to offer increased security without sacrificing performance.
Article
Neurosciences
Rin Kuriyama, Claudia Casellato, Egidio D'Angelo, Tadashi Yamazaki
Summary: This study focuses on large-scale simulation of detailed computational models of neuronal microcircuits using a scaffolding approach, which involves replacing simulation modules to improve computational speed. The research demonstrates that the scaffolding method can accelerate real-time simulation significantly, reducing computational time without affecting experimental results.
FRONTIERS IN CELLULAR NEUROSCIENCE
(2021)
Article
Environmental Sciences
Zehao Huang, Wei Diao, Jiayang Wu, Yongguang Cheng, Wenxin Huai
Summary: The study introduces a TDF LB model for flow-temperature-concentration coupling simulations and describes key techniques for its implementation. By validating cases and analyzing variations in the upper reservoir, the applicability of the LB model is demonstrated.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Computer Science, Information Systems
Muhammad Kashif Hanif, Karl-Heinz Zimmermann, Asad Anees
Summary: Bipartite graphs are commonly used in biological and physical sciences, and finding shortest paths in these graphs can be efficiently solved using dynamic programming algorithms. This study introduces parallel versions of Floyd-Warshall and Torgasin-Zimmermann algorithms, implemented on graphics processing unit using tropical matrix product. The performance of these algorithms is compared under different scenarios and parameters.
MULTIMEDIA TOOLS AND APPLICATIONS
(2022)
Article
Mechanics
Bohao Zhou, Xudong Huang, Ke Zhang, Dianfang Bi, Ming Zhou
Summary: This paper proposes a block data-parallel lower-upper relaxation (BDPLUR) scheme based on Jacobi iteration and Roe's flux scheme and implements it on a GPU. Numerical experiments show that the BDPLUR scheme, especially when implemented on a GPU, is more than ten times faster than the original data-parallel lower-upper relaxation scheme.
Article
Biochemistry & Molecular Biology
Boden B. Eakins, Sahil D. Patel, Aarat P. Kalra, Vahid Rezania, Karthik Shankar, Jack A. Tuszynski
Summary: The study demonstrates the significant impact of buffer ionic concentration on the electrical properties of microtubules, with counterion concentration varying dramatically in physiological concentration buffers. The conductivity of microtubule-counterion complexes is found to be dependent on the buffer's ionic concentration level.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Computer Science, Information Systems
Seog Chung Seo
Summary: Researchers proposed an efficient implementation of the SIKE mechanism on GPUs, optimizing underlying field arithmetic and taking full advantage of the GPU architecture. Experimental results showed that the GPU software outperformed the SIKE CPU software on Intel i9-10900K CPU by a factor of 140.64-146.81.
Article
Computer Science, Information Systems
Cosmin-Constantin Mihai, Ciprian Lupu
Summary: The research article demonstrates the use of video cards in multimodel adaptive robust control, showcasing the viability of utilizing graphics processing units in real time systems control through software simulation.
Article
Nanoscience & Nanotechnology
D. N. Dung, Anh D. Phan, Toan T. Nguyen, Vu D. Lam
Summary: The study introduces a theoretical model to investigate intermolecular electrostatic interactions between a virus and a substrate. The model considers the impact of electric potentials surrounding the virus and fiber, and it is applied to coronavirus or SARS-CoV-2 cases with quantitatively consistent numerical results. Findings show the significance of fiber potential on virus surface charge and the substantial decrease of electrostatic interaction with increasing separation distance.
Article
Computer Science, Interdisciplinary Applications
Fei Jiang, Kazuki Matsumura, Junji Ohgi, Xian Chen
Summary: This study proposes a numerical framework for fluid-structure coupling problems in biomechanical engineering by strongly coupling the finite element and lattice Boltzmann methods. The developed method is efficient, stable, suitable for parallel computation, and provides more accurate results with finer meshes. Additionally, a parallel implementation on a graphics processing unit significantly increases the computation speed.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Zhifan Wang, Bing He, Yanzhao Lu, Fan Wang
Summary: This study demonstrates that using single-precision data and consumer GPUs can significantly improve the computation speed of CCSD and CCSD(T) approaches. The use of density-fitting approximation can reduce the memory requirements in CCSD(T) calculations. The developed DF-CCSD(T) codes can be applied to different systems on GPUs with specific memory requirements. A code library is also reported, which reduces the complexity of developing coupled cluster codes with spatial symmetry. The single precision DF-CCSD(T) approach is shown to be more stable in describing chemical properties compared to other methods.
ACTA CHIMICA SINICA
(2022)
Article
Biochemistry & Molecular Biology
Priya Kumari, Raju Poddar
Summary: This study explores the binding affinity and a method to enhance the catalysis activity of nitrilase enzyme through computational approaches. Four mutants were generated and rigorously tested for stability and interaction with ligand. Mutants 2 and 3 showed better affinity towards acrylamide, indicating improved catalysis.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biotechnology & Applied Microbiology
Rok Ambrozic, Dejan Arzensek, Ales Podgornik
Summary: UF/DF operations are used for therapeutic mAb formulations, but final pH and concentration values may differ due to electrostatic interactions. A proposed mathematical model combines macroscopic mass balance with molecular approach based on Poisson-Boltzmann equation.
BIOTECHNOLOGY AND BIOENGINEERING
(2021)
Article
Physics, Fluids & Plasmas
Sahin Buyukdagli
Summary: From a field-theoretic partition function of an electrolyte confined between two anionic membranes, a contact-value identity is derived, which is valid for general intramolecular solute structure and electrostatic coupling strength. The inner charge spread of the solute particles is shown to induce the twofold enhancement of the short-range membrane repulsion and a longer-range depletion attraction. The inclusion of dielectric contrast between the electrolyte and interacting membranes amplifies the solute specificity of macromolecular interactions.
Article
Chemistry, Medicinal
Dong Song, Hao Liu, Ray Luo, Hai-Feng Chen
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2020)
Article
Biochemistry & Molecular Biology
Shiji Zhao, Fanglue Ni, Tianyin Qiu, Jacob T. Wolff, Shiou-Chuan Tsai, Ray Luo
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2020)
Review
Chemistry, Medicinal
Junxi Mu, Hao Liu, Jian Zhang, Ray Luo, Hai-Feng Chen
Summary: Intrinsically disordered proteins (IDPs) play crucial roles in biological processes and are associated with various diseases. Molecular dynamics simulation is a valuable tool for quantifying IDP structures, but faces limitations. Recent force field strategies aim to improve accuracy, but further advancements are needed.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Medicinal
Shiji Zhao, Andrew J. Schaub, Shiou-Chuan Tsai, Ray Luo
Summary: The development of the Pantetheine Force Field (PFF) library allows for the modeling of systems containing PCLs in silico, supporting various applications including protein engineering and drug discovery. Validation studies have shown promising performance in molecular dynamics simulations compared to experimental data of representative systems.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Chemistry, Physical
Edward King, Ruxi Qi, Han Li, Ray Luo, Erick Aitchison
Summary: Accurate prediction of binding free energies is crucial for drug development and protein design. Absolute alchemical methods provide a rigorous approach that considers flexibility and solvent interaction. The importance of electronic polarization in binding affinity prediction has been demonstrated through extensive simulations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Haixin Wei, Zekai Zhao, Ray Luo
Summary: This study explores using a machine learning strategy to obtain a level set formulation for the solvent excluded surface (SES) in implicit solvent models, showing improved efficiency and accuracy compared to classical geometry-based algorithms. Comparison with the classical SES, visualization of molecular surfaces, and timing analysis demonstrate the stability and performance advantages of the machine-learned SES. Integration of the machine-learned SES into molecular simulations shows potential for applications requiring surface derivatives or high efficiency on parallel computing platforms.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Biochemical Research Methods
Sarah Maxel, Samer Saleh, Edward King, Derek Aspacio, Linyue Zhang, Ray Luo, Han Li
Summary: The study demonstrates a high-throughput growth selection platform based on NADH redox balance for engineering the cofactor specificity of Cyclohexanone monooxygenases (CHMO) to accept NADH. Through semi-rational design and random mutagenesis, variants with high cofactor specificity switches were identified, highlighting the importance of using high-throughput selection methods to accelerate oxygenase engineering.
ACS SYNTHETIC BIOLOGY
(2021)
Article
Chemistry, Physical
Haixin Wei, Piotr Cieplak, Yong Duan, Ray Luo
Summary: In this article, we establish the theory of molecular dynamics (MD) simulations with the polarizable Gaussian multipole (pGM) electrostatics, and derive the pGM internal stress tensor for constant pressure MD simulations. We present different formulations for flexible, rigid, and short-range screened systems. The analytical formulations are implemented and validated, and differences between pGM and classic point charge models are observed.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shiji Zhao, Haixin Wei, Piotr Cieplak, Yong Duan, Ray Luo
Summary: Molecular modeling at the atomic level is widely used in biological systems. However, additive force fields that rely on fixed atom-centered partial charges cannot accurately simulate polarization effects. This study presents PyRESP, a Python program that parameterizes atomic multipole moments by reproducing the ab initio electrostatic potential around molecules, catering to the needs of force field parameterizations in molecular modeling.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Multidisciplinary
Beenish Khurshid, Ashfaq Ur Rehman, Ray Luo, Alamzeb Khan, Abdul Wadood, Jamshed Anwar
Summary: Glycosaminoglycans (GAGs), especially heparan sulfate and heparin, are colocalized with A beta amyloid and have been shown to enhance fibril formation. Molecular dynamics simulations reveal the mechanism of heparin's acceleration of peptide assembly and fibril formation. The study provides insights into designing effective heparin mimetics and other functional GAGs.
Article
Chemistry, Physical
Edward King, Youtian Cui, Derek Aspacio, Frances Nicklen, Linyue Zhang, Sarah Maxel, Ray Luo, Justin B. Siegel, Erick Aitchison, Han Li
Summary: This study redesigns the high-flux glycolytic pathway to generate reducing power using the noncanonical cofactor NMN+, and discovers variant enzymes with high NMN+-dependent activity and specific switch in cofactor specificity. The engineered enzymes enable orthogonal control of glucose utilization in Escherichia coli only in the presence of NMN+.
Article
Chemistry, Physical
Shiji Zhao, Haixin Wei, Piotr Cieplak, Yong Duan, Ray Luo
Summary: This study evaluates the accuracy of polarizable Gaussian Multipole (pGM) models in reproducing quantum mechanical interaction energies, many-body interaction energies, and their contributions. The results show that pGM models outperform other force fields and have the potential to serve as templates for developing next-generation polarizable force fields.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Shiji Zhao, Piotr Cieplak, Yong Duan, Ray Luo
Summary: Accuracy and transferability are key properties of molecular mechanical force fields. Polarizable force fields are thought to have advantages in modeling atomic polarization effects. This study assessed the transferability of the electrostatic parameters in polarizable Gaussian multipole (pGM) models and found that they showed improved transferability compared to additive models. The observation that pGM models have better accuracy and transferability than additive models highlights the importance of intramolecular polarization effects. Overall, this study shows that pGM models possess accuracy and transferability, making them suitable for modeling polarization-sensitive biological systems and processes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Editorial Material
Biochemistry & Molecular Biology
Qiang Zhu, Ray Luo
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Zhen Huang, Shiji Zhao, Piotr Cieplak, Yong Duan, Ray Luo, Haixin Wei
Summary: Induced dipole models have been limited by the energy conservation issue when utilizing historical data. This study identifies error outliers as the primary factor causing energy conservation failure and proposes a comprehensive scheme to overcome this limitation. The scheme incorporates a multi-order extrapolation method to quicken induction iteration, a preconditioned conjugate gradient with local iterations to refine the iteration process, and a peek step via Jacobi under-relaxation for optimal performance. Simulation evidence suggests that this proposed scheme achieves energy convergence similar to point-charge models with improved efficiency and accuracy.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)