Добірка наукової літератури з теми "Force field developent"
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Статті в журналах з теми "Force field developent":
Sikka, Anmol, Ian DesJardin, Thomas Leps, and Christine Hartzell. "Development of an Empirical Model of the Force between Paramagnetic Particles in Uniform Magnetic Field on M-type Asteroids." Planetary Science Journal 4, no. 7 (July 1, 2023): 129. http://dx.doi.org/10.3847/psj/ace323.
Yamamoto, Tatsuya, and Yasuhiro Sugawara. "Development of low-temperature and ultrahigh-vacuum photoinduced force microscopy." Review of Scientific Instruments 94, no. 3 (March 1, 2023): 033702. http://dx.doi.org/10.1063/5.0132166.
Fiorillo, Luca, Marco Cicciù, Cesare D’Amico, Rodolfo Mauceri, Giacomo Oteri, and Gabriele Cervino. "Finite Element Method and Von Mises Investigation on Bone Response to Dynamic Stress with a Novel Conical Dental Implant Connection." BioMed Research International 2020 (October 8, 2020): 1–13. http://dx.doi.org/10.1155/2020/2976067.
Kimura, Toshitaka, and Hiroaki Gomi. "Temporal Development of Anticipatory Reflex Modulation to Dynamical Interactions During Arm Movement." Journal of Neurophysiology 102, no. 4 (October 2009): 2220–31. http://dx.doi.org/10.1152/jn.90907.2008.
Iwaoka, M., and D. Yosida. "Development and evaluation of the single amino acid potential force field (SAAP force field)." Seibutsu Butsuri 43, supplement (2003): S52. http://dx.doi.org/10.2142/biophys.43.s52_2.
Krämer-Fuhrmann, Ottmar, Jens Neisius, Niklas Gehlen, Dirk Reith, and Karl N. Kirschner. "Wolf2Pack – Portal Based Atomistic Force-Field Development." Journal of Chemical Information and Modeling 53, no. 4 (March 21, 2013): 802–8. http://dx.doi.org/10.1021/ci300290g.
Lyubartsev, Alexander P., and Alexander L. Rabinovich. "Force Field Development for Lipid Membrane Simulations." Biochimica et Biophysica Acta (BBA) - Biomembranes 1858, no. 10 (October 2016): 2483–97. http://dx.doi.org/10.1016/j.bbamem.2015.12.033.
Liivat, Anti, Alvo Aabloo, and John O. Thomas. "Development of a force field for Li2SiF6." Journal of Computational Chemistry 26, no. 7 (2005): 716–24. http://dx.doi.org/10.1002/jcc.20209.
Abel, Stéphane, François-Yves Dupradeau, Beatrice de Foresta, and Massimo Marchi. "Development of a Force Field Topology Database for Detergents for Molecular Dynamics Simulations with the Amber Force Fields." Biophysical Journal 102, no. 3 (January 2012): 395a—396a. http://dx.doi.org/10.1016/j.bpj.2011.11.2161.
NISTORESCU, Claudiu Valer. "NEW CHALLENGES REGARDING THE DEVELOPMENT AND CONFIGURATION OF THE ARMORED CAPABILITIES." STRATEGIES XXI - Command and Staff College 17, no. 1 (July 23, 2021): 37–47. http://dx.doi.org/10.53477/2668-2028-21-03.
Дисертації з теми "Force field developent":
Porwal, Vishal Kumar. "Theoretical Tools to Study Solvation in Liquid and Nanoconfined Phases." Electronic Thesis or Diss., Université de Lorraine, 2022. http://www.theses.fr/2022LORR0239.
Confinement on a molecular scale is one of the most fascinating and complexfields in continuous progress. Once rationalized, the consequences of confinement on themolecular and electronic structure of chromophores can be used to fine-tune their optical properties and thus exploit them in the development of photochemical technologies. In material chemistry, untangling the complex nature of nanoconfined phases can help provide essential knowledge to fine-tune the synthesis of new compounds with versatile properties. This project is devoted to the development of ad hoc computational strategies to achieve a molecular interpretation of the impact of the environment on the conformational, vibrational, and optical properties of organic molecules. In collaboration with an experimental group, we analyzed the behavior of organic anions confined in the interlayer of clay like materials. Focusing on the evolution of the carboxylate bands with increasing hydration, we characterized the changes in the binding modes of the anion by using classical molecular dynamics simulations. The second part of the project, carried out with Italian collaborators, is based on an integrated multilevel approach providing a sophisticated force field for 2,2’-bipyridine-3,3’-diol. This molecule undergoes excited state intramolecular proton transfer, and experimental data point to a fine sensitivity of its properties to a nanoconfined environment. Our study of the potential energy surface and the absorption spectrum in water using a sequential classical-quantum mechanical approach brought significant progress in the characterization of the tautomeric equilibria and their effect on the optical properties of the chromophore
Razavi, Seyed Mostafa. "CROSS-PLATFORM FORCE FIELD DEVELOPMENT BASED ON FORCE-SMOOTHED POTENTIAL MODELS." University of Akron / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=akron1590770530909963.
DURHAM, PHILIP R. "Force Field Development for Calbindin D9k." University of Cincinnati / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1218547540.
Zollars, Eric Stafford Pierce Niles A. "Force field development in protein design /." Diss., Pasadena, Calif. : Caltech, 2006. http://resolver.caltech.edu/CaltechETD:etd-06052006-155305.
Li, Xinbi. "Developing and Validating a Complete Second-order Polarizable Force Field for Proteins." Digital WPI, 2015. https://digitalcommons.wpi.edu/etd-dissertations/196.
SA, QINA. "Developing the Polarizable Force Field: Focus on Amino Acid Residues." Digital WPI, 2011. https://digitalcommons.wpi.edu/etd-theses/1010.
Isegawa, Miho. "Development of polarizable force field with charge response kernel." 京都大学 (Kyoto University), 2009. http://hdl.handle.net/2433/126573.
Jiao, Yuanfang. "The development of accurate force fields for protein simulation." Diss., Kansas State University, 2012. http://hdl.handle.net/2097/13946.
Department of Chemistry
Paul E. Smith
Computer simulations have provided a wealth of information concerning a wide range of systems. The precision of computer simulation results depends on the degree of sampling (time scales) achieved, while the accuracy of the results (given sufficient sampling) depends on the quality of force field used. A force field provides a description of the energy for a system of interest. Recently, we have been developing a Kirkwood Buff (KB) force field for molecular dynamics simulations of biological systems. This force field is based on the KB Theory of solutions, emphasizing the accurate description of intermolecular interactions, and reasonably reproducing a range of other physical properties from experiment. In this approach simulation results in terms of KB integrals can be directly compared with experimental data through a KB analysis of the solution properties. The approach therefore provides a simple and clear method to test the capability of a force field. Here we firstly studied a series of alcohol-water mixtures in an attempt to validate the transferability and additivity of the force field. A general fluctuation theory was applied to investigate the properties of these systems, and to compare with computer simulation results. The possible effects of cosolvents on peptides and proteins were then investigated using N-methylacetamide as model for the peptide backbone and urea as cosolvent. A possible explanation for the urea denaturation of protein structure was provided using a thermodynamics point of view involving transfer free energies and preferential interactions obtained from the KB integrals. Finally, potentials for protein backbone and sidechain torsions were developed by fitting to quantum mechanical calculations and NMR data. Simulations of a variety of peptides and proteins in aqueous solutions were then performed to demonstrate the overall reliability of the force field.
Morley, S. David. "The development of the COSMIC force field for biomolecular applications." Thesis, University of Nottingham, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.335404.
Sharma, Ity. "Developing and validating Fuzzy-Border continuum solvation model with POlarizable Simulations Second order Interaction Model (POSSIM) force field for proteins." Digital WPI, 2015. https://digitalcommons.wpi.edu/etd-dissertations/393.
Книги з теми "Force field developent":
Khabriyeva, Taliya, Igor' Shuvalov, Anatoliy Kapustin, Nelli Bevelikova, Rashad Kurbanov, Olga Shvedkova, Asiya Belyalova, et al. ASEAN is a driving force for regional integration in Asia. ru: INFRA-M Academic Publishing LLC., 2016. http://dx.doi.org/10.12737/23222.
Wolfgang, Fleischer. Heavy 24 cm Cannon development and action, 1916-1945. Atglen, PA: Schiffer Pub., 1998.
Zheltov, Maksim. Tunisian Revolution: prerequisites, features, legal grounds. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1840175.
Shah, Sachin D. Development of a geodatabase and conceptual model of the hydrogeologic units beneath Air Force Plant 4 and Naval Air Station-Joint Reserve Base Carswell Field, Fort Worth, Texas. Austin, Tex: U.S. Dept. of the Interior, U.S. Geological Survey, 2004.
Madders, Kevin. A new force at a new frontier: Europe's development in the space field in the light of its main actors, policies, law, and activities from its beginnings up to the present. Cambridge: Cambridge University Press, 1997.
Cevelev, Aleksandr. Strategic development of railway transport logistics. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1194747.
Mintyagov, Stanislav, Valeriy Kalashnikov, and Vladimir Mironov. Law enforcement activities of the Military Police of the Armed Forces of the Russian Federation. ru: INFRA-M Academic Publishing LLC., 2023. http://dx.doi.org/10.12737/2030734.
Sapogova, Elena. Developmental psychology and age psychology. ru: INFRA-M Academic Publishing LLC., 2022. http://dx.doi.org/10.12737/997107.
Ismailov, Nariman. Globalism and ecophilosophy of the future. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1212905.
Gadzhiev, Nazirhan, Sergey Konovalenko, and Mihail Trofimov. Theoretical aspects of the formation and development of the ecological economy in Russia. ru: INFRA-M Academic Publishing LLC., 2022. http://dx.doi.org/10.12737/1836240.
Частини книг з теми "Force field developent":
Molinari, Marco, Andrey V. Brukhno, Stephen C. Parker, and Dino Spagnoli. "Force Field Application and Development." In Molecular Modeling of Geochemical Reactions, 33–75. Chichester, UK: John Wiley & Sons, Ltd, 2016. http://dx.doi.org/10.1002/9781118845226.ch2.
Wang, Lee-Ping. "Force Field Development and Nanoreactor Chemistry." In Computational Approaches for Chemistry Under Extreme Conditions, 127–59. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-05600-1_6.
Gasper, Des. "Development Ethics — An Emergent Field?" In Market Forces and World Development, 160–85. London: Palgrave Macmillan UK, 1994. http://dx.doi.org/10.1007/978-1-349-23138-6_9.
Zakirov, S. N., and Korotaev Yu. P. "Forced Development of Gas Fields." In Energy Reviews: Unified Gas Supply System of the USSR, 155–72. London: Routledge, 2023. http://dx.doi.org/10.4324/9781003391852-4.
Durier, V., F. Tristram, and G. Vergoten. "Molecular Force Field Development for Saccharides Using the Spasiba Spectroscopic Potential. Force Field Parameters for Glucose." In Spectroscopy of Biological Molecules, 435. Dordrecht: Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-011-0371-8_199.
de Andrade, Jones, Elvis S. Böes, and Hubert Stassen. "Force Field Development and Liquid State Simulations on Ionic Liquids." In ACS Symposium Series, 118–33. Washington, DC: American Chemical Society, 2005. http://dx.doi.org/10.1021/bk-2005-0901.ch009.
Lei, Zhanxiang, Jian Liu, Jian Li, Likun Xu, Lihong Fan, Yunbo Li, and Zhaopeng Yang. "Driving Force Analysis of Sandstone Reservoirs with Strong Natural Aquifer." In Proceedings of the International Field Exploration and Development Conference 2018, 695–704. Singapore: Springer Singapore, 2019. http://dx.doi.org/10.1007/978-981-13-7127-1_64.
Tschampel, Sarah M., Karl N. Kirschner, and Robert J. Woods. "Incorporation of Carbohydrates into Macromolecular Force Fields: Development and Validation." In ACS Symposium Series, 235–57. Washington, DC: American Chemical Society, 2006. http://dx.doi.org/10.1021/bk-2006-0930.ch013.
Rasmussen, K. J., S. B. Engelsen, J. Fabricius, and B. Rasmussen. "The Consistent Force Field: Development of Potential Energy Functions for Conformational Analysis." In Recent Experimental and Computational Advances in Molecular Spectroscopy, 381–419. Dordrecht: Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1974-0_22.
Shin, Yun Kyung, Chowdhury M. Ashraf, and Adri C. T. van Duin. "Development and Applications of the ReaxFF Reactive Force Field for Biological Systems." In Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile, 157–82. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-18778-1_9.
Тези доповідей конференцій з теми "Force field developent":
Johnson, K., C. Creager, A. Izadnegahdar, S. Bauman, C. Gallo, and P. Abel. "Development of Field Excavator with Embedded Force Measurement." In Thirteenth ASCE Aerospace Division Conference on Engineering, Science, Construction, and Operations in Challenging Environments, and the 5th NASA/ASCE Workshop On Granular Materials in Space Exploration. Reston, VA: American Society of Civil Engineers, 2012. http://dx.doi.org/10.1061/9780784412190.040.
Wang, Aijun, Pushpendra Singh, and Nadine Aubry. "Direct Simulation of Electrorheological Suspensions." In ASME 2001 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2001. http://dx.doi.org/10.1115/imece2001/fed-24923.
Shneerson, German A., Oleg S. Koltunov, Alexander N. Berezkin, Ivan A. Vecherov, Sergey I. Krivosheev, Alexey P. Nenashev, and Anatoliy A. Parfentiev. "Development and investigation of one-layer quasi-force-free magnets." In 2012 14th International Conference on Megagauss Magnetic Field Generation and Related Topics (MEGAGAUSS). IEEE, 2012. http://dx.doi.org/10.1109/megagauss.2012.6781417.
Sundaram, B. Arun, Voggu Srinivas, S. Parivallal, and Saptarshi Sasmal. "Evaluation of longitudinal forces on substructure of railway bridges due to increased axle loading and speed through full scale field investigations." In IABSE Congress, New Delhi 2023: Engineering for Sustainable Development. Zurich, Switzerland: International Association for Bridge and Structural Engineering (IABSE), 2023. http://dx.doi.org/10.2749/newdelhi.2023.1513.
"Developing an accurate force field for simulating modified RNA." In Bioinformatics of Genome Regulation and Structure/Systems Biology (BGRS/SB-2022) :. Institute of Cytology and Genetics, the Siberian Branch of the Russian Academy of Sciences, 2022. http://dx.doi.org/10.18699/sbb-2022-194.
Naaijen, P., and R. H. M. Huijsmans. "Real Time Prediction of Second Order Wave Drift Forces for Wave Force Feed Forward in DP." In ASME 2010 29th International Conference on Ocean, Offshore and Arctic Engineering. ASMEDC, 2010. http://dx.doi.org/10.1115/omae2010-20618.
Waldorf, Daniel J., Richard E. DeVor, and Shiv G. Kapoor. "A Slip-Line Field for Ploughing During Orthogonal Cutting." In ASME 1997 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1997. http://dx.doi.org/10.1115/imece1997-1133.
Stulp, Freek, Jonas Buchli, Alice Ellmer, Michael Mistry, Evangelos Theodorou, and Stefan Schaal. "Reinforcement learning of impedance control in stochastic force fields." In 2011 IEEE International Conference on Development and Learning (ICDL). IEEE, 2011. http://dx.doi.org/10.1109/devlrn.2011.6037312.
O’Dea, Murphy Leo, and Laila Guessous. "Development of an Advanced Wind Turbine Actuator Line Model." In ASME 2018 5th Joint US-European Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/fedsm2018-83173.
JASINSKAS, Algirdas, Ramūnas MIELDAŽYS, Juozas PEKARSKAS, Sigitas ČEKANAUSKAS, Antonin MACHALEK, and Jiri SOUČEK. "THE ASSESSMENT OF ORGANIC AND NATURAL MAGNESIUM MINERAL FERTILIZERS GRANULATION AND THE DETERMINATION OF PRODUCED PELLET PROPERTIES." In RURAL DEVELOPMENT. Aleksandras Stulginskis University, 2018. http://dx.doi.org/10.15544/rd.2017.040.
Звіти організацій з теми "Force field developent":
Pandey, Anup. Adaptive machine-learned force field development for high entropy alloy studies. Office of Scientific and Technical Information (OSTI), May 2022. http://dx.doi.org/10.2172/1868213.
Law, Edward, Samuel Gan-Mor, Hazel Wetzstein, and Dan Eisikowitch. Electrostatic Processes Underlying Natural and Mechanized Transfer of Pollen. United States Department of Agriculture, May 1998. http://dx.doi.org/10.32747/1998.7613035.bard.
Leis and Francini. L51832 Line Pipe Resistance to Outside Force. Chantilly, Virginia: Pipeline Research Council International, Inc. (PRCI), November 1999. http://dx.doi.org/10.55274/r0010143.
Stulen. L51628 A Transient Far-Field Model of the Acoustic Emission in Buried Pipelines. Chantilly, Virginia: Pipeline Research Council International, Inc. (PRCI), January 1986. http://dx.doi.org/10.55274/r0011317.
Martin, Marcus G., Edward J. Maginn, Robin D. Rogers, Greg Voth, and Mark S. Gordon. Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction. Fort Belvoir, VA: Defense Technical Information Center, July 2008. http://dx.doi.org/10.21236/ada485626.
Floyd, Webster, Kyle Dunsford, Andrew Groeneveld, and Kyle Klaus. Finite element, petrographic, and mechanical analyses of field-cored concrete fairlead beam anchor rods from Luke Air Force Base. Engineer Research and Development Center (U.S.), May 2024. http://dx.doi.org/10.21079/11681/48591.
Nicholson, Nigel R., Gerard N. Deignan, and Edwin R. Smootz. Remotely Piloted Vehicle (Aquila) Force Development Test and Experimentation. (FDTE): Army Research Institute Fort Hood Field Unit Evaluation (1987). Fort Belvoir, VA: Defense Technical Information Center, February 1988. http://dx.doi.org/10.21236/ada396431.
Boris Merinov, Adri van Duin, Sossina Haile, and William A. Goddard III. DEVELOPING FIRST-PRINCIPLES REACTIVE FORCE FIELDS AND DENSIFICATION PROCESS FOR Y-DOPED BaZrO3 PROTON-CONDUCTING CERAMICS. Office of Scientific and Technical Information (OSTI), April 2004. http://dx.doi.org/10.2172/833849.
Krabill, Eleanor, Vivienne Zhang, Eric Lepowsky, Christoph Wirz, Alexander Glaser, Jaewoo Shin, Veronika Bedenko, and Pavel Podvig. Menzingen Verification Experiment - Verifying the Absence of Nuclear Weapons in the Field. Edited by Pavel Podvig. The United Nations Institute for Disarmament Research, July 2023. http://dx.doi.org/10.37559/wmd/23/mve.
Pinchuk, O. P., and A. A. Prokopenko. Model of a computer-orient-ed methodological system for the development of digital competence of officers of the military administration of the Armed Forces of Ukraine in the system of qualification improvement. Національна академія Державної прикордонної служби України імені Б. Хмельницького, 2023. http://dx.doi.org/10.33407/lib.naes.736836.