Article
Biochemistry & Molecular Biology
Zion R. Perry, Anna Marie Pyle, Chengxin Zhang
Summary: RNA tertiary structures often lack certain atoms, making it difficult to analyze fully atomic structures. Existing RNA reconstruction programs are slow, inaccurate, or require specific atoms as input. Arena is a new program that can reconstruct full atomic structures from residues with as few as one atom. It fills in missing atoms and refines their placement to improve the overall structure. Arena outperforms other programs in terms of accuracy and speed, and is significantly faster than state-of-the-art programs such as PDBFixer and C2A. The source code and web server for Arena are available for use.
JOURNAL OF MOLECULAR BIOLOGY
(2023)
Article
Chemistry, Physical
Chun- Wang, Nicholas E. Jackson
Summary: There are fundamental knowledge gaps in understanding the connection between emergent properties of soft materials and the quantum mechanical world. The limitations of current quantum mechanical modeling paradigms hinder the understanding and design of soft materials where quantum mechanical phenomena are crucial. This review discusses the emerging efforts to overcome these challenges through the development of electronic prediction models that operate at a coarse-grained resolution. The success of electronic coarse-graining (ECG) and related models for soft materials is highlighted, along with the potential transformative impact of ECG models on certain classes of soft materials.
CHEMISTRY OF MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Zhenghao Zhu, Xubo Luo, Stephen J. Paddison
Summary: Ion-containing polymers have been extensively studied due to their potential as electrolytes in energy storage devices. Coarse-grained modeling is an efficient approach to explore the structural and dynamical properties of these materials. This review summarizes the current understanding and development of ion-containing polymers and provides insights into their design for improved performance in power source technologies.
Article
Biochemistry & Molecular Biology
Hung-Wei Yang, Shin-Pon Ju, Ta-Feng Tseng
Summary: The study utilized the STUN-BH-DMD method to predict the tertiary structure of PCA3 by combining different secondary structure prediction tools, then selected the optimal PCA3 structures through a scoring function for aptamer design and adsorption simulation, resulting in highly stable aptamer/nucleic acid complexes.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Christopher C. Walker, Garrett A. Meek, Theodore L. Fobe, Michael R. Shirts
Summary: In this paper, a Python-based simulation framework, cg_openmm, is introduced for modeling coarse-grained hetero-oligomers and screening them for structural and thermodynamic characteristics. The framework includes tools for building topology, setting up simulations, and analyzing thermodynamic and structural properties. The capabilities of cg_openmm are demonstrated on a simple coarse-grained model, showing the formation of stable helices through cooperative folding transitions and the tunability of helix geometries and stabilities by manipulating force-field parameters.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Biochemical Research Methods
Chengxin Zhang, Anna Marie Pyle
Summary: RNA secondary-structure (rSS) assignment is a common method for analyzing RNA 3D structures. The article introduces a new algorithm called CSSR, which allows rSS assignment in RNA structures with missing nucleobase atomic positions and achieves an accuracy of around 90%. CSSR can be used for analyzing experimentally determined and computationally predicted RNA 3D structures.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
(2022)
Review
Biochemistry & Molecular Biology
Jun Li, Shi-Jie Chen
Summary: Understanding the 3D structures of RNA molecules is crucial for their biological functions, leading to the development of computational methods due to the laborious and difficult experimental determination. All-atom simulations are suitable for small RNA systems, while coarse-grained models are more widely applied.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Polymer Science
Thao X. D. Nguyen, Tuan V. Vu, Sepideh Razavi, Dimitrios V. Papavassiliou
Summary: This work presents a methodology using dissipative particle dynamics (DPD) to simulate the flow of oil and water in a narrow slit under different flow conditions. It introduces large surfactant molecules at the oil-water interface to investigate their effects on the two-phase flow. The study provides insights into the stability of the interface under different flow conditions and verifies the accuracy of the DPD parameters.
Article
Computer Science, Information Systems
Vinayak Gupta, Srikanta Bedathur
Summary: The current models for spatial recommendations overlook the fact that users carry their smartphones wherever they go. This paper presents a sequential POI recommendation approach, called ReVAMP, which utilizes smartphone app-usage logs to improve recommendation accuracy. Experimental results demonstrate that ReVAMP outperforms existing sequential POI recommendation models and can be extended to app- and POI-category prediction.
IEEE TRANSACTIONS ON BIG DATA
(2023)
Article
Chemistry, Physical
Przemyslaw Miszta, Pawel Pasznik, Szymon Niewieczerzal, Krzysztof Mlynarczyk, Slawomir Filipek
Summary: The presented research introduces a methodology based on coarse-grained representation and implicit environments for molecular dynamics simulations of membrane proteins and their complexes. This method combines the MARTINI model with an effective energy function to mimic water/membrane environments, and it has been successfully tested on membrane proteins, complexes and oligomers.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Polymer Science
Chengyuan Wen, Roy Odle, Shengfeng Cheng
Summary: A coarse-grained model is developed for large-scale MD simulations of a branched polyetherimide, using systematic protocols based on chemistry-informed grouping of atoms and parameterization methods. The model has been successfully applied to explore the mechanical, structural, and rheological properties of the polymer.
Review
Mechanics
Paolo Cermelli, Giuliana Indelicato
Summary: This review presents several mathematical models for icosahedral viral capsids, utilizing coarse-graining approximations to describe the fundamental structural units and configurational changes. The paper also discusses the computation of residual stress in the capsid using coarse-grained models, and explores its influence on the capsid structure.
INTERNATIONAL JOURNAL OF NON-LINEAR MECHANICS
(2022)
Review
Biochemistry & Molecular Biology
Tiedong Sun, Vishal Minhas, Nikolay Korolev, Alexander Mirzoev, Alexander P. Lyubartsev, Lars Nordenskiold
Summary: This review presents some well-developed bottom-up coarse-graining methods for effective modeling of DNA properties, such as DNA flexibility, conformation, melting, and condensation, based on underlying atomistic force field simulations. These methods separate fast and slow dynamic processes in molecular systems and construct coarse-grained Hamiltonian using pair-wise additive potential for efficiency in computer simulation.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Biology
Miguel Hernandez-del-Valle, Andrea Valencia-Exposito, Antonio Lopez-Izquierdo, Pau Casanova-Ferrer, Pedro Tarazona, Maria D. Martin-Bermudo, David G. Miguez
Summary: The article introduces a coarse-grained model for studying the actomyosin system, which can reproduce key processes of actin filament and actomyosin network formation, and can be used to study the response of actomyosin networks to changes in system parameters.
Article
Physics, Multidisciplinary
Ling Song, Shixiong Yu, Xunxun Wang, Ya-Lan Tan, Zhi-Jie Tan
Summary: Knowledge of RNA 3D structures is crucial for understanding their biological functions. However, there is a lack of a reliable and efficient statistical potential for evaluating RNA 3D structures. In this study, a new statistical potential called cgRNASP-CN was developed, which showed comparable performance to existing models and greatly improved efficiency. The cgRNASP-CN model is available on a specified website.
COMMUNICATIONS IN THEORETICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Swati Jain, Tamar Schlick
JOURNAL OF MOLECULAR BIOLOGY
(2017)
Article
Chemistry, Physical
Ognjen Perisic, Tamar Schlick
JOURNAL OF PHYSICAL CHEMISTRY B
(2017)
Article
Chemistry, Physical
Gavin D. Bascom, Taejin Kim, Tamar Schlick
JOURNAL OF PHYSICAL CHEMISTRY B
(2017)
Article
Biochemistry & Molecular Biology
Cigdem Sevim Bayrak, Namhee Kim, Tamar Schlick
NUCLEIC ACIDS RESEARCH
(2017)
Article
Biophysics
Gavin D. Bascom, Tamar Schlick
BIOPHYSICAL JOURNAL
(2018)
Article
Biochemistry & Molecular Biology
Swati Jain, Alain Laederach, Silvia B. Ramos, Tamar Schlick
NUCLEIC ACIDS RESEARCH
(2018)
Article
Genetics & Heredity
Swati Jain, Cigdem S. Bayrak, Louis Petingi, Tamar Schlick
Article
Biochemical Research Methods
Swati Jain, Sera Saju, Louis Petingi, Tamar Schlick
Article
Multidisciplinary Sciences
Gavin D. Bascom, Christopher G. Myers, Tamar Schlick
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2019)
Article
Chemistry, Multidisciplinary
Jaewoon Jung, Wataru Nishima, Marcus Daniels, Gavin Bascom, Chigusa Kobayashi, Adetokunbo Adedoyin, Michael Wall, Anna Lappala, Dominic Phillips, William Fischer, Chang-Shung Tung, Tamar Schlick, Yuji Sugita, Karissa Y. Sanbonmatsu
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2019)
Article
Biochemistry & Molecular Biology
Ognjen Perisic, Stephanie Portillo-Ledesma, Tamar Schlick
NUCLEIC ACIDS RESEARCH
(2019)
Article
Biochemistry & Molecular Biology
Suhas S. P. Rao, Su-Chen Huang, Brian Glenn St Hilaire, Jesse M. Engreitz, Elizabeth M. Perez, Kyong-Rim Kieffer-Kwon, Adrian L. Sanborn, Sarah E. Johnstone, Gavin D. Bascom, Ivan D. Bochkov, Xingfan Huang, Muhammad S. Shamim, Jaeweon Shin, Douglass Turner, Ziyi Ye, Arina D. Omer, James T. Robinson, Tamar Schlick, Bradley E. Bernstein, Rafael Casellas, Eric S. Lander, Erez Lieberman Aiden
Article
Biophysics
Tamar Schlick, Anna Marie Pyle
BIOPHYSICAL JOURNAL
(2017)
Article
Biophysics
Gavin Bascom, Tamar Schlick
BIOPHYSICAL JOURNAL
(2017)
Article
Biochemical Research Methods
K. Ramki, G. Thiruppathi, Selva Kumar Ramasamy, P. Sundararaj, P. Sakthivel
Summary: A chromone-based ratiometric fluorescent probe L2 was developed for the selective detection of Hg(II) in a semiaqueous solution. The probe exhibited enhanced fluorescence in its aggregated state and even higher fluorescence when chelated with Hg(II). The probe demonstrated high sensitivity and specificity for Hg(II) detection and was successfully applied for imaging Hg(II) in a living model.
Article
Biochemical Research Methods
Qun Zhang, Rui Yang, Gang Liu, Shiyan Jiang, Jiarui Wang, Juqiang Lin, Tingyin Wang, Jing Wang, Zufang Huang
Summary: This research aims to develop a cost-effective and portable method for measuring creatinine levels using the enhanced Tyndall effect phenomenon. The method offers a promising solution for monitoring renal healthcare in resource-limited settings.