Search Results - "TITUS, S"

How far can we stretch the timescale with RETIS? by van Erp, Titus S.

“…Abstract Molecular dynamics (MD) and Monte Carlo (MC) have long coexisted as two main independent branches of molecular simulation. In the late eighties,…”
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Sarcomere, troponin, and myosin X-ray diffraction signals can be resolved in single cardiomyocytes by Bruns, Hendrik, Czajka, Titus S, Sztucki, Michael, Brandenburg, Sören, Salditt, Tim

“…Cardiac function relies on the autonomous molecular contraction mechanisms in the ventricular wall. Contraction is driven by ordered motor proteins acting in…”
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Local initiation conditions for water autoionization by Moqadam, Mahmoud, Lervik, Anders, Riccardi, Enrico, Venkatraman, Vishwesh, Alsberg, Bjørn Kåre, van Erp, Titus S.

“…The pH of liquid water is determined by the infrequent process in which water molecules split into short-lived hydroxide and hydronium ions. This reaction is…”
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Exchanging Replicas with Unequal Cost, Infinitely and Permanently by Roet, Sander, Zhang, Daniel T., van Erp, Titus S.

“…We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are…”
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PyRETIS 2: An improbability drive for rare events by Riccardi, Enrico, Lervik, Anders, Roet, Sander, Aarøen, Ola, Erp, Titus S.

“…The algorithmic development in the field of path sampling has made tremendous progress in recent years. Although the original transition path sampling method…”
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Creep-induced planar defects in L12-containing Co- and CoNi-base single-crystal superalloys by Titus, Michael S., Eggeler, Yolita M., Suzuki, Akane, Pollock, Tresa M.

“…Precipitate shearing mechanisms during single-crystal tensile creep of L12-containing Co- and CoNi-base alloys have been investigated. Interrupted creep tests…”
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Enhanced path sampling using subtrajectory Monte Carlo moves by Zhang, Daniel T, Riccardi, Enrico, van Erp, Titus S

“…Path sampling allows the study of rare events, such as chemical reactions, nucleation, and protein folding, via a Monte Carlo (MC) exploration in path space…”
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IoT-based monitoring of smart grid using high-gain converter with optimized maximum power point tracking by Nivedha, M., Titus, S.

“…The development of the smart grid (SG) offers a way to improve the generation of electrical energy as well as the corresponding transmission and distribution…”
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Highly parallelizable path sampling with minimal rejections using asynchronous replica exchange and infinite swaps by Zhang, Daniel T, Baldauf, Lukas, Roet, Sander, Lervik, Anders, van Erp, Titus S

“…Capturing rare yet pivotal events poses a significant challenge for molecular simulations. Path sampling provides a unique approach to tackle this issue…”
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Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling by Riccardi, Enrico, Krämer, Andreas, van Erp, Titus S, Ghysels, An

“…Several simulations strategies have emerged to predict the permeability of solutes across membranes, which is important for many biological or industrial…”
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Path sampling with memory reduction and replica exchange to reach long permeation timescales by Vervust, Wouter, Zhang, Daniel T., van Erp, Titus S., Ghysels, An

“…Assessing kinetics in biological processes with molecular dynamics simulations remains a computational and conceptual challenge, given the large time and…”
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Individual-oocyte transcriptomic analysis shows that genotoxic chemotherapy depletes human primordial follicle reserve in vivo by triggering proapoptotic pathways without growth activation by Titus, S., Szymanska, K. J., Musul, B., Turan, V., Taylan, E., Garcia- Milian, R., Mehta, S., Oktay, K.

“…Gonadotoxic chemotherapeutics, such as cyclophosphamide, can cause early menopause and infertility in women. Earlier histological studies showed ovarian…”
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PyRETIS: A well‐done, medium‐sized python library for rare events by Lervik, Anders, Riccardi, Enrico, van Erp, Titus S.

“…Transition path sampling techniques are becoming common approaches in the study of rare events at the molecular scale. More efficient methods, such as…”
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High resolution energy dispersive spectroscopy mapping of planar defects in L12-containing Co-base superalloys by Titus, Michael S., Mottura, Alessandro, Babu Viswanathan, G., Suzuki, Akane, Mills, Michael J., Pollock, Tresa M.

“…Local chemical fluctuations in the vicinity of superlattice intrinsic stacking faults (SISFs) have been observed via high resolution energy dispersive X-ray…”
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Hybrid Artificial Rabbit Optimization and Perturb & Observe MPPT for Grid-Connected PV System by Gabriel Santhosh Kumar, G., Titus, S.

“…The Perturb & Observe for MPPT algorithm is frequently utilized in solar systems. A faces significant challenges in accurately tracking peak power under…”
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Protocol for a comparative cross-sectional study on characterisation of auditory impairment in sickle cell disease and sickle cell trait and its impact on health-related quality of life in Nigeria by Ibekwe, Titus S, Rogers, Christine, Nnodu, Obiageli, Ramma, Lebogang

“…IntroductionSickle cell disease (SCD) and sickle cell traits (SCT) are genetically inherited red blood cell disorders common among people of African descent…”
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Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition by Bordvik, Silje, van Erp, Titus S., Ucar, Seniz, Næss, Erling

“…A model that can be used to quantify silica deposition from superheated depressurized steam is developed. Classical nucleation theory, agglomeration and…”
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Asset-based community development approaches to resilience among refugees and recent migrant communities in Australia: a scoping review by Lester, Hannah, Ryakhovskaya, Yana, Olorunnisola, Titus S.

“…Purpose Resilience is an increasingly important concept that contributes to sustainability and wellbeing of a community. Asset-based community development…”
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PyRETIS 3: Conquering rare and slow events without boundaries by Vervust, Wouter, Zhang, Daniel T, Ghysels, An, Roet, Sander, van Erp, Titus S, Riccardi, Enrico

“…We present and discuss the advancements made in PyRETIS 3, the third instalment of our Python library for an efficient and user-friendly rare event simulation,…”
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Analyzing Complex Reaction Mechanisms Using Path Sampling by van Erp, Titus S, Moqadam, Mahmoud, Riccardi, Enrico, Lervik, Anders

“…We introduce an approach to analyze collective variables (CVs) regarding their predictive power for a reaction. The method is based on already available path…”
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