Results 31 to 40 of about 1,522 (159)

Ion-specific thermodynamical properties of aqueous proteins

Anais da Academia Brasileira de Ciências, 2010
Ion-specific interactions between two colloidal particles are calculated using a modified Poisson-Boltzmann (PB)equationandMonteCarlo(MC)simulations.
Eduardo R.A. Lima, Evaristo C. Biscaia Jr., Mathias Boström, Frederico W. Tavares   +3 more
doaj   +1 more source

Developing slurries for carbon capture: From synthetic gas mixtures to flue gas

AIChE Journal, EarlyView.
Abstract Deep eutectic solvent (DES)‐based systems have recently emerged as promising alternatives to conventional liquid sorbents for CO2 capture due to their tunable properties and potential for enhanced mass transfer. In this work, two DES‐based slurry systems previously developed for CO2 capture, one aqueous and one non‐aqueous, were further ...
Sahar Foorginezhad, Elena Wikberg, Fredrik Weiland, Xiaoyan Ji   +3 more
wiley   +1 more source

Antibody association in solution: cluster distributions and mechanisms

mAbs
Understanding factors that affect the clustering and association of antibodies molecules in solution is critical to their development as therapeutics. For 19 different monoclonal antibody (mAb) solutions, we measured the viscosities, the second virial ...
Sandi Brudar, Leonid Breydo, Elisha Chung, Ken A. Dill, Nasim Ehterami, Ketan Phadnis, Samir Senapati, Mohammed Shameem, Xiaolin Tang, Muhammmad Tayyab, Barbara Hribar-Lee   +10 more
doaj   +1 more source

The Liquid Density of Complex Liquid Mixtures [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 1998
A second virial coefficient correlation suitable for two different temperatures ranges, (T*)-2£180 and (T*)-2>180, where T* is RT/DHvap is presented. The equation of state can be calculated for different, complicated non-polar, and slightly polar liquid ...
Mohammad Hossein Keshavarz, Ali Boushehri   +1 more
doaj  

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Multiscale and Multi‐Timestep Switching of Multiple Machine Learning Force Fields for Artificial Intelligence‐Driven Materials Simulations

Advanced Intelligent Discovery, EarlyView.
Deep Potential model switching accelerates molecular dynamics by using a faster 4 Å model for most timesteps and periodically applying a high‐accuracy 6 Å model. Validation on solid TiO2 and liquid PEG shows preserved RDF correlations and stable NPT behavior, while NVE energy‐drift analyses identify cases requiring additional validation.
Ryuya Kanda, Megumu Yamazaki, Yuta Yoshimoto, Shintaro Izumi, Atsuki Inoue, Hiroshi Kawaguchi, Yasufumi Sakai   +6 more
wiley   +1 more source

Salt-specific effects in lysozyme solutions

Condensed Matter Physics, 2016
The effects of additions of low-molecular-mass salts on the properties of aqueous lysozyme solutions are examined by using the cloud-point temperature, T_{cloud}, measurements.
T. Janc, M. Kastelic , M. Bončina, V. Vlachy   +3 more
doaj   +1 more source

Objectives and Key Results–Driven Multiagent Framework for Mechanical Design and Simulation

Advanced Intelligent Systems, EarlyView.
Objectives and key results (OKR)‐agent, an OKR‐driven multiagent framework, turns a plain‐language engineering goal into completed mechanical simulations. Three peer agents—supervisor, modeler, and simulator—share a compact board of OKR and coordinate external molecular dynamics (MD) and finite‐element solvers through a standardized tool interface. The
Jie Tian, Lin Pang, Jixin Hou, Xiao Sun, James Jaraczewski, Xianyan Chen, Kenan Song, Xiaoming Zhai, Tianming Liu, Keke Tang, Xianqiao Wang   +10 more
wiley   +1 more source

SECOND VIRIAL COEFFICIENTS OF NONSPHERICAL MOLECULES WITH INDIVIDUAL DAMPING OF HFDID 1 POTENTIAL [PDF]

Journal of Sciences, Islamic Republic of Iran, 1999
The second virial coefficients are given as a spherical-core contribution plus a series of nonspherical perturbation terms. A revised analysis is given of the effect of long-range nonspherical terms in the intermolecular potential on the second virial ...
doaj  

Methodological guidelines for the characterization of polysaccharide helical structures

Food Biomacromolecules, EarlyView.
Abstract Polysaccharide chain conformation is a critical determinant of their physicochemical and biological properties; however, reliable identification remains a significant challenge due to the inconsistent structural evidence yielded by conventional analytical techniques.
Yixuan Wu, Shudan Luo, Meifang Zhong, Yinle Cai, Yinshu Li, Xu Lu   +5 more
wiley   +1 more source