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Publication search results
found 424 matches
- 2024
- Alessandra Rossi, Maike Paetzel-Prüsmann, Merel Keijsers, Michael Anderson, Susan Leigh Anderson, Daniel Barry, Jan Gutsche, Justin W. Hart, Luca Iocchi, Ainse Kokkelmans, Wouter Kuijpers, Yun Liu, Daniel Polani, Caleb Roscon, Marcus Scheunemann, Peter Stone, Florian Vahl, René van de Molengraft, Oskar von Stryk:
The human in the loop Perspectives and challenges for RoboCup 2050. Auton. Robots 48(2-3): 8 (2024) - Marija Orlic-Milacic, Karen Rothfels, Lisa Matthews, Adam J. Wright, Bijay Jassal, Veronica Shamovsky, Quang M. Trinh, Marc Gillespie, Cristoffer Sevilla, Krishna Tiwari, Eliot Ragueneau, Chuqiao Gong, Ralf Stephan, Bruce May, Robin Haw, Joel Weiser, Deidre Beavers, Patrick Conley, Henning Hermjakob, Lincoln D. Stein, Peter D'Eustachio, Guanming Wu:
Pathway-based, reaction-specific annotation of disease variants for elucidation of molecular phenotypes. Database J. Biol. Databases Curation 2024 (2024) - Luca Maffioli, James P. Ewen, Edward Ronald Smith, Sleeba Varghese, Peter J. Daivis, Daniele Dini, Billy D. Todd:
TTCF4LAMMPS: A toolkit for simulation of the non-equilibrium behaviour of molecular fluids at experimentally accessible shear rates. Comput. Phys. Commun. 300: 109205 (2024) - Muhammad Sufyan, Peter Jerome Ishmael Paulino:
Identifying Molecular Subtypes of Breast Cancer using Single Cell RNA-Seq Data Integration and Random Forest Classification. Int. J. Bioinform. Res. Appl. 20(6) (2024) - Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay:
Interpretation of molecular electron transport in ab initio many-electron framework incorporating zero-point nuclear motion effects. J. Comput. Chem. 45(23, September): 1968-1979 (2024) - Nitai P. Sahoo, Peter R. Franke, John F. Stanton:
On the performance of composite schemes in determining equilibrium molecular structures. J. Comput. Chem. 45(16): 1419-1427 (2024) - Matteo Krüger, Ashmi Mishra, Peter Spichtinger, Ulrich Pöschl, Thomas Berkemeier:
A numerical compass for experiment design in chemical kinetics and molecular property estimation. J. Cheminformatics 16(1): 34 (2024) - Lingling Shen, Jian Fang, Lulu Liu, Fei Yang, Jeremy L. Jenkins, Peter S. Kutchukian, He Wang:
Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery. J. Cheminformatics 16(1): 33 (2024) - Matthew S. Smith, Ian S. Knight, Rian C. Kormos, Joseph G. Pepe, Peter Kunach, Marc I. Diamond, Sarah H. Shahmoradian, John J. Irwin, William F. Degrado, Brian K. Shoichet:
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. J. Chem. Inf. Model. 64(2): 425-434 (2024) - Shan Sun, Makoto Fushimi, Thomas Rossetti, Navpreet Kaur, Jacob Ferreira, Michael Miller, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Lonny R. Levin, Jochen Buck, Robert W. Myers, Stacia Kargman, Nigel Liverton, Peter T. Meinke, David J. Huggins:
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation". J. Chem. Inf. Model. 64(3): 1106 (2024) - Titus H. Klinge, James I. Lathrop, Peter-Michael Osera, Allison Rogers:
Reactamole: functional reactive molecular programming. Nat. Comput. 23(3): 477-495 (2024) - Zhipeng Cao, Guilai Zhan, Jinmei Qin, Renata B. Cupertino, Jonatan Ottino-Gonzalez, Alistair Murphy, Devarshi Pancholi, Sage Hahn, Dekang Yuan, Peter Callas, Scott Mackey, Hugh Garavan:
Unraveling the molecular relevance of brain phenotypes: A comparative analysis of null models and test statistics. NeuroImage 293: 120622 (2024) - Bálint Árpád Ádám, Bálint Kis-Tót, Bálint Jávor, Szabolcs László, Panna Vezse, Péter Huszthy, Tünde Tóth, Ádám Golcs:
Covalently Modified Molecular-Recognition-Capable UV-Transparent Microplate for Ultra-High-Throughput Screening of Dissolved Zn2+ and Pb2+. Sensors 24(14): 4529 (2024) - Mitra Rezaei, Hamidreza Arjmandi, Mohammad Zoofaghari, Kajsa P. Kanebratt, Liisa Vilén, David Janzén, Peter Gennemark, Adam Noel:
Spheroidal Molecular Communication via Diffusion: Signaling Between Homogeneous Cell Aggregates. IEEE Trans. Mol. Biol. Multi Scale Commun. 10(1): 197-210 (2024) - Duy Minh Ho Nguyen, Nina Lukashina, Tai Nguyen, An T. Le, TrungTin Nguyen, Nhat Ho, Jan Peters, Daniel Sonntag, Viktor Zaverkin, Mathias Niepert:
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks. ICML 2024 - Duy M. H. Nguyen, Nina Lukashina, Tai Nguyen, An T. Le, TrungTin Nguyen, Nhat Ho, Jan Peters, Daniel Sonntag, Viktor Zaverkin, Mathias Niepert:
Structure-Aware E(3)-Invariant Molecular Conformer Aggregation Networks. CoRR abs/2402.01975 (2024) - 2023
- Lena Buck, Tobias Schmidt, Maren Feist, Philipp Schwarzfischer, Dieter Kube, Peter J. Oefner, Helena U. Zacharias, Michael Altenbuchinger, Katja Dettmer, Wolfram Gronwald, Rainer Spang:
Anomaly detection in mixed high-dimensional molecular data. Bioinform. 39(8) (2023) - Axel Fürstberger, Nensi Ikonomi, Angelika M. R. Kestler, Ralf Marienfeld, Julian D. Schwab, Peter Kuhn, Thomas Seufferlein, Hans A. Kestler:
AMBAR - Interactive Alteration annotations for molecular tumor boards. Comput. Methods Programs Biomed. 240: 107697 (2023) - Pouria Nourian, Andrew J. Peters:
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulations. J. Comput. Chem. 44(16): 1484-1492 (2023) - Sebastian Schwan, Andreas J. Achazi, Ferdinand Ziese, Peter R. Schreiner, Kerstin Volz, Stefanie Dehnen, Simone Sanna, Doreen Mollenhauer:
Insights into molecular cluster materials with adamantane-like core structures by considering dimer interactions. J. Comput. Chem. 44(7): 843-856 (2023) - Xuan Fang, Vladimir Bogdanov, Jonathan P. Davis, Peter M. Kekenes-Huskey:
Molecular Insights into the MLCK Activation by CaM. J. Chem. Inf. Model. 63(23): 7487-7498 (2023) - Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter K. Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis:
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics. J. Chem. Inf. Model. 63(18): 5701-5708 (2023) - Eric R. Hantz, Svetlana B. Tikunova, Natalya Belevych, Jonathan P. Davis, Peter J. Reiser, Steffen Lindert:
Targeting Troponin C with Small Molecules Containing Diphenyl Moieties: Calcium Sensitivity Effects on Striated Muscles and Structure-Activity Relationship. J. Chem. Inf. Model. 63(11): 3462-3473 (2023) - Changchang Liu, Peter Kutchukian, Nhan D. Nguyen, Mohammed Alquraishi, Peter K. Sorger:
A Hybrid Structure-Based Machine Learning Approach for Predicting Kinase Inhibition by Small Molecules. J. Chem. Inf. Model. 63(17): 5457-5472 (2023) - Andrew D. McNaughton, Rajendra P. Joshi, Carter R. Knutson, Fnu Anubhav, Kevin J. Luebke, Jeremiah P. Malerich, Peter B. Madrid, Neeraj Kumar:
Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties. J. Chem. Inf. Model. 63(5): 1462-1471 (2023) - Mariano Spivak, John E. Stone, João Ribeiro, Jan Saam, Peter L. Freddolino, Rafael C. Bernardi, Emad Tajkhorshid:
VMD as a Platform for Interactive Small Molecule Preparation and Visualization in Quantum and Classical Simulations. J. Chem. Inf. Model. 63(15): 4664-4678 (2023) - Shan Sun, Makoto Fushimi, Thomas Rossetti, Navpreet Kaur, Jacob Ferreira, Michael Miller, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Lonny R. Levin, Jochen Buck, Robert W. Myers, Stacia Kargman, Nigel Liverton, Peter T. Meinke, David J. Huggins:
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation. J. Chem. Inf. Model. 63(9): 2828-2841 (2023) - David J. Schodt, Michael J. Wester, Mohamadreza Fazel, Sajjad Khan, Hanieh Mazloom-Farsibaf, Sandeep Pallikkuth, Marjolein B. m. Meddens, Farzin Farzam, Eric A. Burns, William K. Kanagy, Derek A. Rinaldi, Elton Jhamba, Sheng Liu, Peter K. Relich, Mark J. Olah, Stanly L. Steinberg, Keith A. Lidke:
SMITE: Single Molecule Imaging Toolbox Extraordinaire (MATLAB). J. Open Source Softw. 8(90): 5563 (2023) - Hendrik Jung, Roberto Covino, A. Arjun, Christian Leitold, Christoph Dellago, Peter G. Bolhuis, Gerhard Hummer:
Machine-guided path sampling to discover mechanisms of molecular self-organization. Nat. Comput. Sci. 3(4): 334-345 (2023) - Chularat Hlaoperm, Wisnu Arfian A. Sudjarwo, Jakob Ehrenbrandtner, Endre Kiss, Giorgia Del Favero, Kiattawee Choowongkomon, Jatuporn Rattanasrisomporn, Peter A. Lieberzeit:
Molecularly Imprinted Nanoparticle Ensembles for Rapidly Identifying S. epidermidis. Sensors 23(7): 3526 (2023)
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