Ecosyste.ms: Papers
An open API service providing mapping between scientific papers and software projects that are mentioned in them.
All mentions data is based on the CZI Software Mentions dataset.
Projects: cran: AMOEBA
https://packages.ecosyste.ms/registries/cran.r-project.org/packages/AMOEBA
A Multidirectional Optimum Ecotope-Based Algorithm
3 versions
Latest release: about 10 years ago
0 downloads
Papers Mentioning AMOEBA 43
10.1371/journal.pcbi.1005659
OpenMM 7: Rapid development of high performance algorithms for molecular dynamicsCited by: 1,367
Author(s): Peter Eastman, Jason Swails, John D. Chodera, Robert T. McGibbon, Yulan Zhao, Kyle A. Beauchamp, Lee‐Ping Wang, Andrew C. Simmonett, Matthew P. Harrigan, Chaya Stern, Rafal Wiewiora, Bernard R. Brooks, Vijay S. Pande
Software Mentions: 4
Published: over 7 years ago
10.3390/ijms22179422
Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin ComplexesCited by: 28
Author(s): Anna Mazurek, Łukasz Szeleszczuk, Tomasz Gubica
Software Mentions: 4
Published: about 3 years ago
10.1039/c7sc04531j
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fieldsCited by: 183
Author(s): Louis Lagardère, Luc‐Henri Jolly, Filippo Lipparini, Félix Aviat, Benjamin Stamm, Zhifeng Jing, Matthew Harger, Hedieh Torabifard, G. Andrés Cisneros, Michael J. Schnieders, Nohad Gresh, Yvon Maday, Pengyu Ren, Jay W. Ponder, Jean‐Philip Piquemal
Software Mentions: 3
Published: almost 7 years ago
10.1039/d1sc00145k
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive samplingCited by: 31
Author(s): Théo Jaffrelot Inizan, Frédéric Célerse, Olivier Adjoua, Dina El Ahdab, Luc‐Henri Jolly, Chengwen Liu, Pengyu Ren, Matthieu Montès, Nathalie Lagarde, Louis Lagardère, Pierre Monmarché, Jean‐Philip Piquemal
Software Mentions: 3
Published: almost 4 years ago
10.1107/S0907444909022707
Polarizable atomic multipole X-ray refinement: application to peptide crystalsCited by: 48
Author(s): Michael J. Schnieders, Timothy D. Fenn, Vijay S. Pande, Axel T. Brunger
Software Mentions: 3
Published: about 15 years ago
10.1016/j.snb.2016.08.076
Automated microbeam observation environment for biological analysis—Custom portable environmental control applied to a vertical microbeam systemCited by: 2
Author(s): Matthew J. England, Alan W. Bigelow, Michael J Merchant, Eirini Velliou, David Welch, David J. Brenner, K.J. Kirkby
Software Mentions: 2
Published: almost 8 years ago
10.3390/s19163589
A Survey of Security Services, Attacks, and Applications for Vehicular Ad Hoc Networks (VANETs)Cited by: 106
Author(s): Muhammad Sameer Sheikh, Jun Liang, Wensong Wang
Software Mentions: 2
Published: about 5 years ago
10.3390/s19183926
Delaunay Triangulation-Based Spatial Clustering Technique for Enhanced Adjacent Boundary Detection and Segmentation of LiDAR 3D Point CloudsCited by: 15
Author(s): Jongwon Kim, Jeongho Cho
Software Mentions: 2
Published: about 5 years ago
10.3390/ijerph14030274
Utilizing Crowdsourced Data for Studies of Cycling and Air Pollution Exposure: A Case Study Using Strava DataCited by: 62
Author(s): Yeran Sun, Amin Mobasheri
Software Mentions: 2
Published: over 7 years ago
10.3389/fmolb.2019.00143
Accurate Biomolecular Simulations Account for Electronic PolarizationCited by: 45
Author(s): Josef Melcr, Jean‐Philip Piquemal
Software Mentions: 2
Published: almost 5 years ago
10.1007/s00894-019-4095-3
The influence of water potential in simulation: a catabolite activator protein case studyCited by: 5
Author(s): Steven Y. Liem, Paul L. A. Popelier
Software Mentions: 2
Published: over 5 years ago
10.3390/ijms21030697
Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic LiquidsCited by: 23
Author(s): Erik Antonio Vázquez-Montelongo, José Enrique Vázquez-Cervantes, G. Andrés Cisneros
Software Mentions: 2
Published: almost 5 years ago
10.3390/ijms21176339
Advances in Molecular Dynamics Simulations and Enhanced Sampling Methods for the Study of Protein SystemsCited by: 69
Author(s): Raudah Lazim, Donghyuk Suh, Sun Choi
Software Mentions: 2
Published: about 4 years ago
10.1039/c7sc00997f
Computational investigation of O<sub>2</sub>diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O<sub>2</sub>transportCited by: 25
Author(s): Hedieh Torabifard, G. Andrés Cisneros
Software Mentions: 2
Published: almost 8 years ago
10.1021/acs.jctc.1c00555
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO ImplementationCited by: 8
Author(s): Michele Nottoli, Riccardo Nifosı̀, Benedetta Mennucci, Filippo Lipparini
Software Mentions: 2
Published: about 3 years ago
10.1021/acs.jpcb.1c05753
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM DynamicsCited by: 7
Author(s): Veronica Macaluso, Shaima Hashem, Michele Nottoli, Filippo Lipparini, Lorenzo Cupellini, Benedetta Mennucci
Software Mentions: 2
Published: about 3 years ago
10.1371/journal.pone.0123146
High-Resolution Crystal Structures of Protein Helices Reconciled with Three-Centered Hydrogen Bonds and Multipole ElectrostaticsCited by: 25
Author(s): Daniel J. Kuster, Chengyu Liu, John Fang, Jay W. Ponder, Garland R. Marshall
Software Mentions: 2
Published: over 9 years ago
10.12688/f1000research.14960.2
Challenges in the use of atomistic simulations to predict solubilities of drug-like moleculesCited by: 5
Author(s): Guilherme Duarte Ramos Matos, David L. Mobley
Software Mentions: 2
Published: almost 6 years ago
10.3389/fchem.2018.00189
A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of ProteinCited by: 5
Author(s): Mingyuan Xu, Tong Zhu, John Z. H. Zhang
Software Mentions: 2
Published: over 6 years ago
10.3389/fmolb.2021.712085
Recent Developments in Free Energy Calculations for Drug DiscoveryCited by: 39
Author(s): Edward J. King, Erick Aitchison, Han Li, Ray Luo
Software Mentions: 2
Published: about 3 years ago
10.1038/s41598-018-31722-w
Parameter-Free Multiscale Simulation Realising Quantitative Prediction of Hole and Electron Mobilities in Organic Amorphous System with Multiple Frontier OrbitalsCited by: 20
Author(s): Syozo Kubo, Hironori Kaji
Software Mentions: 1
Published: about 6 years ago
10.3390/ijerph18189848
Issues in the Current Practices of Spatial Cluster Detection and Exploring Alternative MethodsCited by: 4
Author(s): David W. S. Wong
Software Mentions: 1
Published: about 3 years ago
10.3390/ijms22073420
Configurational Entropy of Folded Proteins and Its Importance for Intrinsically Disordered ProteinsCited by: 9
Author(s): Meili Liu, Akshaya Kumar Das, James Lincoff, Sukanya Sasmal, Sara Y. Cheng, Robert Vernon, Julie D. Forman-Kay, Teresa Head‐Gordon
Software Mentions: 1
Published: over 3 years ago
10.1002/jcc.26111
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of ElectrostaticsCited by: 20
Author(s): Zak E. Hughes, Emmanuel Ren, Joseph C. R. Thacker, Benjamin C. B. Symons, Arnaldo F. Silva, Paul L. A. Popelier
Software Mentions: 1
Published: almost 5 years ago
10.1186/s12886-020-01659-8
Nanophthalmos patient with a THR518MET mutation in MYRF, a case reportCited by: 4
Author(s): Joshua Hagedorn, Armin Avdic, Michael J. Schnieders, Ben R. Roos, Young H. Kwon, Arlene V. Drack, Erin A. Boese, John H. Fingert
Software Mentions: 1
Published: about 4 years ago
10.3390/molecules23112830
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]Cited by: 11
Author(s): Erik Antonio Vázquez-Montelongo, José Enrique Vázquez-Cervantes, G. Andrés Cisneros
Software Mentions: 1
Published: about 6 years ago
10.3390/molecules23010077
A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic LipidsCited by: 8
Author(s): Huiying Chu, Xiangda Peng, Yan Li, Yuebin Zhang, Guohui Li
Software Mentions: 1
Published: almost 7 years ago
10.3390/molecules26175379
Benchmark Force Fields for the Molecular Dynamic Simulation of G-QuadruplexesCited by: 12
Author(s): Na Li, Ya Gao, Feng Qiu, Tong Zhu
Software Mentions: 1
Published: about 3 years ago
10.3390/molecules26113384
Role and Perspective of Molecular Simulation-Based Investigation of RNA–Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA BindingCited by: 3
Author(s): Daria V. Berdnikova, Paolo Carloni, Sybille Krauß, Giulia Rossetti
Software Mentions: 1
Published: over 3 years ago
10.1039/c3cp54164a
Current and emerging opportunities for molecular simulations in structure-based drug designCited by: 43
Author(s): Julien Michel
Software Mentions: 1
Published: almost 11 years ago
10.1371/journal.pone.0122468
A Permeability Study of O2 and the Trace Amine p-Tyramine through Model Phosphatidylcholine BilayersCited by: 12
Author(s): Bryan W. Holland, Mark D. Berry, C.G. Gray, Bruno Tomberli
Software Mentions: 1
Published: over 9 years ago
10.1371/journal.pone.0202141
Tubulin's response to external electric fields by molecular dynamics simulationsCited by: 20
Author(s): Joshua J. Timmons, Jordane Preto, Jack A. Tuszyński, Eric T. Wong
Software Mentions: 1
Published: about 6 years ago
10.1371/journal.pone.0224991
Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillatorCited by: 4
Author(s): Yeyue Xiong, Alexey V. Onufriev
Software Mentions: 1
Published: almost 5 years ago
10.1039/d1sc01276b
Vibrational exciton delocalization precludes the use of infrared intensities as proxies for surfactant accumulation on aqueous surfacesCited by: 2
Author(s): Kimberly A. Carter-Fenk, Kevin Carter-Fenk, Michelle Fiamingo, Heather C. Allen, John M. Herbert
Software Mentions: 1
Published: almost 4 years ago
10.1039/c9sc01745c
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddingsCited by: 46
Author(s): Daniele Loco, Louis Lagardère, G. Andrés Cisneros, Giovanni Scalmani, Michael J. Frisch, Filippo Lipparini, Benedetta Mennucci, Jean‐Philip Piquemal
Software Mentions: 1
Published: almost 6 years ago
10.3389/fchem.2020.00440
Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-PairCited by: 2
Author(s): Perla El Darazi, Léa El Khoury, Krystel El Hage, Richard G. Maroun, Zeina Hobaika, Jean‐Philip Piquemal, Nohad Gresh
Software Mentions: 1
Published: over 4 years ago
10.3389/fmolb.2015.00009
Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesisCited by: 14
Author(s): Qiantao Wang, Ramakrishna Edupuganti, Clint D.J. Tavares, Kevin N. Dalby, Pengyu Ren
Software Mentions: 1
Published: over 9 years ago
10.1002/jcc.24006
Realistic sampling of amino acid geometries for a multipolar polarizable force fieldCited by: 16
Author(s): T. Hughes, Salvatore Cardamone, Paul L. A. Popelier
Software Mentions: 1
Published: over 9 years ago
10.1002/jcc.24500
Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldCited by: 31
Author(s): Noor Asidah Mohamed, Richard T. Bradshaw, Jonathan W. Essex
Software Mentions: 1
Published: about 8 years ago
10.1038/srep17421
Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA CalculationCited by: 36
Author(s): Jianzhong Chen, Jinan Wang, Qinggang Zhang, Kaixian Chen, Weiliang Zhu
Software Mentions: 1
Published: almost 9 years ago
10.1038/s41598-017-16314-4
Data driven inference for the repulsive exponent of the Lennard-Jones potential in molecular dynamics simulationsCited by: 21
Author(s): Lina Kulakova, Georgios Arampatzis, Panagiotis Angelikopoulos, Panagiotis E. Hadjidoukas, Costas Papadimitriou, Petros Koumoutsakos
Software Mentions: 1
Published: almost 7 years ago
10.1038/s41598-017-18012-7
Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological MembraneCited by: 19
Author(s): Qunzhi Zhu, Yue Lu, Xibing He, Tao Liu, Hongwei Chen, Fang Wang, Zheng Dong, Hao Dong, Jing Ma
Software Mentions: 1
Published: almost 7 years ago
10.1038/s41598-018-25418-4
Chemical shift extremum of 129Xe(aq) reveals details of hydrophobic solvationCited by: 9
Author(s): Petri Peuravaara, Jouni Karjalainen, Jianfeng Zhu, Jiřı́ J. Mareš, Perttu Lantto, Juha Vaara
Software Mentions: 1
Published: over 6 years ago