Results 51 to 60 of about 979,411 (289)

Understanding the diversity of the metal-organic framework ecosystem

Nature Communications, 2020
At present there are databases with over 500,000 predicted or synthesized MOF structures, yet a method to establish whether a new material adds new information does not exist.
Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather J. Kulik   +8 more
doaj   +1 more source

Bias free multiobjective active learning for materials design and discovery

Nature Communications, 2021
Identifying optimal materials in multiobjective optimization problems represents a challenge for new materials design approaches. Here the authors develop an active-learning algorithm to optimize the Pareto-optimal solutions successfully applied to the ...
Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo   +4 more
doaj   +1 more source

Multi-Scale Stochastic Simulation for Diffusive Molecular Communication

, 2015
Recently, hybrid models have emerged that combine microscopic and mesoscopic regimes in a single stochastic reaction-diffusion simulation. Microscopic simulations track every individual molecule and are generally more accurate.
Cheung, Karen C., Noel, Adam, Schober, Robert   +2 more
core   +1 more source

Establishment of a humanized patient‐derived xenograft mouse model of high‐grade serous ovarian cancer for preclinical evaluation of combination immunotherapy

Molecular Oncology, EarlyView.
We have established a humanized orthotopic patient‐derived xenograft (Hu‐oPDX) mouse model of high‐grade serous ovarian cancer (HGSOC) that recapitulates human tumor–immune interactions. Using combined anti‐PD‐L1/anti‐CD73 immunotherapy, we demonstrate the model's improved biological relevance and enhanced translational value for preclinical ...
Luka Tandaric, Line Bjørge, Martine Rott Lode, Cecilie Fredvik Torkildsen, Pia Aehnlich, Rammah Elnour, Daniela Elena Costea, Lars Andreas Akslen, Liv Cecilie Vestrheim Thomsen, Emmet McCormack, Katrin Kleinmanns   +10 more
wiley   +1 more source

Machine learning analysis of molecular dynamics properties influencing drug solubility

Scientific Reports
Solubility is critical in drug discovery and development, as it significantly influences a medication’s bioavailability and therapeutic efficacy.
Zeinab Sodaei, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Exploring the efficiency of caprylic acid and quaternary ammonium salt-based deep eutectic solvents for separation of CO2 and H2S from gas mixtures using molecular dynamics simulations and COSMO-RS

Chemical Engineering Journal Advances
In the present study, quaternary ammonium salts (QAS) and caprylic acid based deep eutectic solvents (DES) were employed for the separation of CO2 and H2S from natural gas (NG).
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Gholamreza Pazuki, Mohammad Sadegh Avestan   +5 more
doaj   +1 more source

Efficient Equilibration of Hard Spheres with Newtonian Event Chains

, 2019
An important task in the simulation of hard spheres and other hard particles is structure prediction via equilibration. Event-driven molecular dynamics is efficient because its Newtonian dynamics equilibrates fluctuations with the speed of sound.
Engel, Michael, Klement, Marco
core   +1 more source

Automated FRAP microscopy for high‐throughput analysis of protein dynamics in chromatin organization and transcription

FEBS Open Bio, EarlyView.
RoboMic is an automated confocal microscopy pipeline for high‐throughput functional imaging in living cells. Demonstrated with fluorescence recovery after photobleaching (FRAP), it integrates AI‐driven nuclear segmentation, ROI selection, bleaching, and analysis.
Selçuk Yavuz, Bart Geverts, Johan A. Slotman, Andrea Sacchetti, Stefan Prekovic, Martin E. van Royen, Adriaan B. Houtsmuller   +6 more
wiley   +1 more source

Molecular simulation analysis of structural variations in lipoplexes

, 2011
We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy.
Farago, Oded, Grønbech-Jensen, Niels
core   +1 more source

Polarization‐resolved femtosecond Vis/IR spectroscopy tailored for resolving weak signals in biological samples using minimal sample volume

FEBS Open Bio, EarlyView.
Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley   +1 more source