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Simulations - utilizing computers to solve complicated science and engineering problems - are a key ingredient of modern science. The U.S. Department of Energy (DOE) is a world leader in the development of high-performance computing (HPC),…

Nuclear Theory · Physics 2011-09-30 D. J. Dean

We present an approach of using AI to model and simulate biology and life. Why is it important? Because at the core of medicine, pharmacy, public health, longevity, agriculture and food security, environmental protection, and clean energy,…

Artificial Intelligence · Computer Science 2024-12-11 Le Song , Eran Segal , Eric Xing

This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and…

Biomolecules · Quantitative Biology 2025-04-04 Rommie Amaro , Johan Åqvist , Ivet Bahar , Federica Battistini , Adam Bellaiche , Daniel Beltran , Philip C. Biggin , Massimiliano Bonomi , Gregory R. Bowman , Richard Bryce , Giovanni Bussi , Paolo Carloni , David Case , Andrea Cavalli , Chie-En A. Chang , Thomas E. Cheatham , Margaret S. Cheung , Cris Chipot , Lillian T. Chong , Preeti Choudhary , Gerardo Andres Cisneros , Cecilia Clementi , Rosana Collepardo-Guevara , Peter Coveney , Roberto Covino , T. Daniel Crawford , Matteo Dal Peraro , Bert de Groot , Lucie Delemotte , Marco De Vivo , Jonathan Essex , Franca Fraternali , Jiali Gao , Josep Lluís Gelpí , Francesco Luigi Gervasio , Fernando Danilo Gonzalez-Nilo , Helmut Grubmüller , Marina Guenza , Horacio V. Guzman , Sarah Harris , Teresa Head-Gordon , Rigoberto Hernandez , Adam Hospital , Niu Huang , Xuhui Huang , Gerhard Hummer , Javier Iglesias-Fernández , Jan H. Jensen , Shantenu Jha , Wanting Jiao , William L. Jorgensen , Shina Caroline Lynn Kamerlin , Syma Khalid , Charles Laughton , Michael Levitt , Vittorio Limongelli , Erik Lindahl , Kresten Lindorff-Larsen , Sharon Loverde , Magnus Lundborg , Yun Lyna Luo , Francisco Javier Luque , Charlotte I. Lynch , Alexander MacKerell , Alessandra Magistrato , Siewert J. Marrink , Hugh Martin , J. Andrew McCammon , Kenneth Merz , Vicent Moliner , Adrian Mulholland , Sohail Murad , Athi N. Naganathan , Shikha Nangia , Frank Noe , Agnes Noy , Julianna Oláh , Megan O'Mara , Mary Jo Ondrechen , José N. Onuchic , Alexey Onufriev , Silvia Osuna , Anna R. Panchenko , Sergio Pantano , Carol Parish , Michele Parrinello , Alberto Perez , Tomas Perez-Acle , Juan R. Perilla , B. Montgomery Pettitt , Adriana Pietropalo , Jean-Philip Piquemal , Adolfo Poma , Matej Praprotnik , Maria J. Ramos , Pengyu Ren , Nathalie Reuter , Adrian Roitberg , Edina Rosta , Carme Rovira , Benoit Roux , Ursula Röthlisberger , Karissa Y. Sanbonmatsu , Tamar Schlick , Alexey K. Shaytan , Carlos Simmerling , Jeremy C. Smith , Yuji Sugita , Katarzyna Świderek , Makoto Taiji , Peng Tao , D. Peter Tieleman , Irina G. Tikhonova , Julian Tirado-Rives , Inaki Tunón , Marc W. Van Der Kamp , David Van der Spoel , Sameer Velankar , Gregory A. Voth , Rebecca Wade , Ariel Warshel , Valerie Vaissier Welborn , Stacey Wetmore , Travis J. Wheeler , Chung F. Wong , Lee-Wei Yang , Martin Zacharias , Modesto Orozco

It is essential to find new ways of enabling experts in different disciplines to collaborate more efficient in the development of ever more complex systems, under increasing market pressures. One possible solution for this challenge is to…

Systems and Control · Computer Science 2017-02-03 Cláudio Gomes , Casper Thule , David Broman , Peter Gorm Larsen , Hans Vangheluwe

Some common systems modelling and simulation approaches for immune problems are Monte Carlo simulations, system dynamics, discrete-event simulation and agent-based simulation. These methods, however, are still not widely adopted in…

Computational Engineering, Finance, and Science · Computer Science 2013-07-09 Grazziela P. Figueredo , Peer-Olaf Siebers , Uwe Aickelin , Stephanie Foan

A trend across most areas where simulation-driven development is used is the ever increasing size and complexity of the systems under consideration, pushing established methods of modeling and simulation towards their limits. This paper…

Numerical Analysis · Mathematics 2019-09-04 Gerald Schweiger , Henrik Nilsson , Josef Schoeggl , Wolfgang Birk , Alfred Posch

Throughout the evolution of biological species on Earth, cells and organs have developed many complex structures and processes to ensure their interactions with individual chemical molecules (small and macromolecular) and nanoscale objects…

Biological Physics · Physics 2021-01-12 Kenneth A. Dawson

Ordinary differential equation models are nowadays widely used for the mechanistic description of biological processes and their temporal evolution. These models typically have many unknown and non-measurable parameters, which have to be…

Quantitative Methods · Quantitative Biology 2021-05-27 Alejandro F. Villaverde , Dilan Pathirana , Fabian Fröhlich , Jan Hasenauer , Julio R. Banga

The Agent Based Model community has a rich and diverse ecosystem of libraries, platforms, and applications to help modelers develop rigorous simulations. Despite this robust and diverse ecosystem, the complexity of life from microbial…

Computers and Society · Computer Science 2021-11-16 Thomas Pike , Samantha Golden , Daniel Lowdermilk , Brandon Luong , Benjamin Rosado

Conceptual modeling has been an important part of constructionist educational practices for many years, particularly in STEM (Science, Technology, Engineering and Mathematics) disciplines. What is not so common is using agent-based…

Computers and Society · Computer Science 2025-10-21 Spencer Rugaber , Scott Bunin , Andrew Hornback , Sungeun An , Ashok Goel

A computational system is called autonomous if it is able to make its own decisions, or take its own actions, without human supervision or control. The capability and spread of such systems have reached the point where they are beginning to…

System modeling is a classical approach to ensure their reliability since it is suitable both for a formal verification and for software testing techniques. In the context of model-based testing an approach combining random testing and…

Software Engineering · Computer Science 2018-06-14 Julien Bernard , Pierre-Cyrille Héam , Olga Kouchnarenko

The oxDNA model of DNA has been applied widely to systems in biology, biophysics and nanotechnology. It is currently available via two independent open source packages. Here we present a set of clearly-documented exemplar simulations that…

Biomolecules · Quantitative Biology 2022-09-26 Aditya Sengar , Thomas E. Ouldridge , Oliver Henrich , Lorenzo Rovigatti , Petr Sulc

Computing in the life sciences has undergone a transformative evolution, from early computational models in the 1950s to the applications of artificial intelligence (AI) and machine learning (ML) seen today. This paper highlights key…

Other Quantitative Biology · Quantitative Biology 2024-06-21 Samuel A. Donkor , Matthew E. Walsh , Alexander J. Titus

The rise of biomedical foundation models creates new hurdles in model testing and authorization, given their broad capabilities and susceptibility to complex distribution shifts. We suggest tailoring robustness tests according to…

Software Engineering · Computer Science 2025-09-01 R. Patrick Xian , Noah R. Baker , Tom David , Qiming Cui , A. Jay Holmgren , Stefan Bauer , Madhumita Sushil , Reza Abbasi-Asl

Model biomembrane systems play a crucial role in advancing biomedical research by providing simplified yet effective platforms for exploring complex biological mechanisms. These systems span a wide range of scales, from…

Soft Condensed Matter · Physics 2025-10-01 Ajit Seth , Sajal K. Ghosh , Veerendra K. Sharma

Recently Quantum Computation has generated a lot of interest due to the discovery of a quantum algorithm which can factor large numbers in polynomial time. The usefulness of a quantum com puter is limited by the effect of errors. Simulation…

Quantum Physics · Physics 2007-05-23 Kevin M. Obenland , Alvin M. Despain

To facilitate the widespread acceptance of AI systems guiding decision-making in real-world applications, it is key that solutions comprise trustworthy, integrated human-AI systems. Not only in safety-critical applications such as…

Artificial Intelligence · Computer Science 2020-01-16 Florian Buettner , John Piorkowski , Ian McCulloh , Ulli Waltinger

Literature on the modeling and simulation of complex adaptive systems (cas) has primarily advanced vertically in different scientific domains with scientists developing a variety of domain-specific approaches and applications. However,…

Multiagent Systems · Computer Science 2017-08-09 Muaz A. Niazi

Computer modeling and simulation is used to analyze system behavior and evaluate strategies for operating in descriptive or predictive modes. In this part of the book, modeling and simulation approaches that have been proposed since the…

Multiagent Systems · Computer Science 2026-01-29 Serdar Abut
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