المؤلفون: Delobelle, Q., Inizan, T. Jaffrelot, Adjoua, O., Lagardère, L., Célerse, F., Maréchal, V., Piquemal, Jean-Philip

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Centre de Recherche Saint-Antoine (CRSA), Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Sorbonne Université (SU), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), CMCS-EPFL (CMCS-EPFL), Ecole Polytechnique Fédérale de Lausanne (EPFL), European Project: 810367,EMC2(2019)

المصدر: https://hal.science/hal-04377229Test ; 2024.

مصطلحات موضوعية: PKM2, AMOEBA force field, Molecular dynamics, PKM1, Polarizable force field, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [SDV.BBM.BP]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biophysics

العلاقة: info:eu-repo/grantAgreement//810367/EU/Extreme-Scale Mathematically-based Computational Chemistry/EMC2; hal-04377229; https://hal.science/hal-04377229Test; BIORXIV: 2024.01.07.574528

الإتاحة: https://doi.org/10.1101/2024.01.07.574528Test
https://hal.science/hal-04377229Test

المؤلفون: Nottoli, Michele, Bondanza, Mattia, Mazzeo, Patrizia, Cupellini, Lorenzo, Curutchet, Carles, Loco, Daniele, Lagardère, Louis, Piquemal, Jean‐philip, Mennucci, Benedetta, Lipparini, Filippo

المساهمون: University of Pisa - Università di Pisa, Qubit Pharmaceuticals, University of Barcelona, Sorbonne Université (SU), Biomedical Engineering Austin, University of Texas at Austin Austin

المصدر: ISSN: 1759-0876 ; WIREs Computational Molecular Science ; https://hal.science/hal-04122813Test ; WIREs Computational Molecular Science, 2023, ⟨10.1002/wcms.1674⟩.

مصطلحات موضوعية: QM/MM, quantum chemistry, AMOEBA force field, polarizable force field, [CHIM]Chemical Sciences

العلاقة: hal-04122813; https://hal.science/hal-04122813Test

الإتاحة: https://doi.org/10.1002/wcms.1674Test
https://hal.science/hal-04122813Test

المؤلفون: Loco, Daniele, Piquemal, Jean-Philip

المساهمون: Qubit Pharmaceuticals, Laboratoire de chimie théorique (LCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Stefano Crespi, Stefano Protti, European Project: 810367,EMC2(2019)

المصدر: Photochemistry ; https://hal.science/hal-03698342Test ; Stefano Crespi; Stefano Protti. Photochemistry, 50, Royal Society of Chemistry, pp.382-398, 2022, 978-1-83916-768-3. ⟨10.1039/9781839167676-00386⟩

مصطلحات موضوعية: Diels-Alder Reaction, Extreme conditions, QM/MM, Polarizable embedding, Polarizable embedding multiscale model, Polarizable AMOEBA force field, Polarizable force fields, Spectroscopy, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

العلاقة: info:eu-repo/grantAgreement//810367/EU/Extreme-Scale Mathematically-based Computational Chemistry/EMC2; hal-03698342; https://hal.science/hal-03698342Test; https://hal.science/hal-03698342/documentTest; https://hal.science/hal-03698342/file/Polarized_Book_Chapter_Royal_Society_of_Chemistry.pdfTest

الإتاحة: https://doi.org/10.1039/9781839167676-00386Test
https://hal.science/hal-03698342Test
https://hal.science/hal-03698342/documentTest
https://hal.science/hal-03698342/file/Polarized_Book_Chapter_Royal_Society_of_Chemistry.pdfTest

المؤلفون: Yanxing Wang, Brandon Duane Walker, Chengwen Liu, Pengyu Ren

المصدر: Molecules, Vol 27, Iss 23, p 8567 (2022)

مصطلحات موضوعية: conformational energy profile, computational efficiency, semi-empirical method, neural network potential, AMOEBA force field, Organic chemistry, QD241-441

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/1420-3049/27/23/8567Test; https://doaj.org/toc/1420-3049Test

الوصول الحر: https://doaj.org/article/5cc36448c68a4c9a8b91d57d4aad1c5bTest

المؤلفون: Hesam Arabzadeh (14247631), Brandon Walker (2241205), Joseph M. Sperling (4803636), Orlando Acevedo (534481), Pengyu Ren (224961), Wei Yang (109917), Thomas E. Albrecht-Schönzart (9109999)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Ecology, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, whereas existing parameters, two major types, recover greater amounts, free energy calculations, current technological devices, binding free energy, amoeba force field, three halide salts, efficient separation process, 2 +, sup >–, dch18c6 diastereoisomers solvated, three diastereoisomers, rare elements, promising candidate, previous efforts, polyether ring, n atom, molecular dynamics, ln separation, ideal fit

العلاقة: https://figshare.com/articles/journal_contribution/Molecular_Dynamics_and_Free_Energy_Calculations_of_Dicyclohexano-18-crown_6_Diastereoisomers_with_Sm_sup_2_sup_Eu_sup_2_sup_Dy_sup_2_sup_Yb_sup_2_sup_Cf_sup_2_sup_and_Three_Halide_Salts_in_Tetrahydrofuran_and_Acetonitrile_Using_the_AMOEBA_F/21711724Test

الإتاحة: https://doi.org/10.1021/acs.jpcb.2c04613.s001Test

المؤلفون: Heyuan Zhu (3593624), Wei Wang (17594), Zhiwei Li (131853), Dandan Ma (561251), Xiaomin Lin (52529), Jun Li (6494), Qiantao Wang (1323600), Jianyi Ma (1313832)

مصطلحات موضوعية: Biophysics, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, spherically, QCISD, optimized force field parameters, AMOEBA Polarizable Force Field Methods, method, MP, van der Waals parameters, cm, diffusion coefficients, AMOEBA force field, Lennard-Jones parameters, polarizable force field AMOEBA, Lennard-Jones collision rates

العلاقة: https://figshare.com/articles/journal_contribution/Calculation_of_Transport_Parameters_Using_i_ab_initio_i_and_AMOEBA_Polarizable_Force_Field_Methods/14682517Test

الإتاحة: https://doi.org/10.1021/acs.jpca.1c03028.s001Test

المؤلفون: Rae A. Corrigan (10476478), Guowei Qi (10476481), Andrew C. Thiel (6910520), Jack R. Lynn (10476484), Brandon D. Walker (10476487), Thomas L. Casavant (10476490), Louis Lagardere (1587949), Jean-Philip Piquemal (838675), Jay W. Ponder (727035), Pengyu Ren (224961), Michael J. Schnieders (1782085)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Biotechnology, Cancer, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, continuum electrostatics, multipole AMOEBA force field, dispersion terms, Force Field X software packages, Polarizable Atomic Multipole AMOEBA., APBS, novel cavitation, approximation, domain-decomposition conductor-like., continuum electrostatics models, Implicit Solvents, polarizable force fields, PBE, 103 small-molecule solvation, nonpolar estimator, kcal, design applications, energy differences, least-squares style target function, GK models

العلاقة: https://figshare.com/articles/journal_contribution/Implicit_Solvents_for_the_Polarizable_Atomic_Multipole_AMOEBA_Force_Field/14325511Test

الإتاحة: https://doi.org/10.1021/acs.jctc.0c01286.s001Test

المؤلفون: Aurélien Le Fèvre (10190447), Philippe Dugourd (593804), Fabien Chirot (1756249)

مصطلحات موضوعية: Biophysics, Biochemistry, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, histogram analysis method, isomerization rates, thermalized ion trap, Release Tandem Ion Mobility Spectro., Coulomb repulsion, glu-fibrinopeptide B, tandem ion mobility spectrometry, function, charge solvation, IMS, AMOEBA force field, entropic effects, Exploring Conformational Landscapes, equilibrium populations, Arrhenius activation energies, order parameters, collisional activation, GluFib, equilibrium experiments, entropy changes, quasi-equilibrium distributions, dynamics simulations

العلاقة: https://figshare.com/articles/journal_contribution/Exploring_Conformational_Landscapes_Using_Trap_and_Release_Tandem_Ion_Mobility_Spectrometry/14109884Test

الإتاحة: https://doi.org/10.1021/acs.analchem.0c04520.s001Test

المؤلفون: Dina El Ahdab (9424388), Louis Lagardère (9416912), Theo Jaffrelot Inizan (8200140), Frédéric Célerse (10797703), Chengwen Liu (6454100), Olivier Adjoua (9416891), Luc-Henri Jolly (8097976), Nohad Gresh (8097994), Zeina Hobaika (8097977), Pengyu Ren (6519759), Richard G. Maroun (8097980), Jean-Philip Piquemal (6400376)

مصطلحات موضوعية: Computational Chemistry and Modeling, main protease (Mpro), SARS-CoV-2, molecular dynamics, polarizable AMOEBA force field, Water Solvation, dimerization interface structure

العلاقة: https://figshare.com/articles/preprint/Interfacial_Water_Many-body_Effects_Drive_Structural_Dynamics_and_Allosteric_interactions_in_SARS-CoV-2_Main_Protease_Dimerization_Interface/14589882Test

الإتاحة: https://doi.org/10.26434/chemrxiv.14589882.v2Test

المؤلفون: Jolly, Luc-Henri, Duran, Alejandro, Lagardère, Louis, Ponder, Jay W., Ren, Pengyu, Piquemal, Jean-Philip

المصدر: Living Journal of Computational Molecular Science; Vol. 1 No. 2 (2019); 10409 ; 2575-6524

مصطلحات موضوعية: polarizable force fields, molecular dynamics, high-performance computing, amoeba force field, tinker-hp software

وصف الملف: application/pdf

العلاقة: https://livecomsjournal.org/index.php/livecoms/article/view/v1i2e10409/951Test; https://livecomsjournal.org/index.php/livecoms/article/view/v1i2e10409/953Test; https://livecomsjournal.org/index.php/livecoms/article/view/v1i2e10409Test

الإتاحة: https://doi.org/10.33011/livecoms.1.2.10409Test
https://livecomsjournal.org/index.php/livecoms/article/view/v1i2e10409Test