Martini 3: A general purpose force field for coarse-grained molecular dynamics

Souza, Paulo C. T., Alessandri, Riccardo, Barnoud, Jonathan, Thallmair, Sebastian, Faustino, Ignacio, Grünewald, Fabian, Patmanidis, Ilias, Abdizadeh, Haleh +18 more·2021·Nature Methods

Cited by (1,000)

Items 801–900 of 1,000

  1. Stability mechanism of oil-swollen surfactant micelles: Insights from surfactant escape free energy
    Boyao Wen, Zhao‐Ying Fu, Dongsheng Li, Zhengyuan Luo, Bofeng Bai · 2025 · Physics of Fluids
  2. Physics-based evolution of transmembrane helices reveals mechanisms of cholesterol attraction
    Jeroen Methorst, Nino Verwei, Christian Hoffmann, Paweł Chodnicki, Roberto Sansevrino, Partha Pyne, huili wang, Niek van Hilten, Dennis Aschmann, Alexander Kros et al. · 2025 · Nature Communications
  3. Automated parametrization of small molecules within the Martini 3 coarse-grained model guided by experimental log P values
    Maria Kelidou, Kai Steffen Stroh, Herre Jelger Risselada · 2025 · Scientific Reports
  4. Bio-inspired shellac gel/chitosan gas permeation controlled edible coating for efficient preservation of fresh-cut lotus root
    Jinju Ma, Yu Lijuan, Kun Li, Hong Zhang, Baoshan Tang, Juan Xu, Lanxiang Liu · 2025 · Journal of Future Foods
  5. CCD2MD: A Suite of Packages for Preparing Co-Folded Outputs for Molecular Dynamics Simulations
    Katarina E. Blow, Matyas Parrag, Phillip James Stansfeld · 2025 · Journal of Chemical Information and Modeling
  6. CASPULE: A computational tool to study sticker spacer polymer condensates
    Aniruddha Chattaraj, David S. Kanovich, Srivastav Ranganathan, Eugene I. Shakhnovich · 2026 · PLoS Computational Biology
  7. Multiscale Simulation of Phosphofructokinase‑1 Assemblies: Capturing the Interplay between Specific and Transient Interactions
    Mehrnoosh Khodam Hazrati, Tom Miclot, Štěpán Timr · 2025 · The Journal of Physical Chemistry B
  8. TMEM170 proteins are lipid scramblases associated with bridge-type lipid transporters BLTP1/Csf1
    Cristian Rocha‐Roa, Paige Chandran Blair, Gurpreet Sidhu, Daniel Álvarez, Michael Davey, Elizabeth Conibear, Stefano Vanni · 2025 · Nature Structural & Molecular Biology
  9. Fracturing fluid containing betaine surfactants with rigid benzene rings for deep coalbed methane reservoirs
    Xiao Zhang, Xing Zhou, Huiting Hu, Jianan Deng, Haozhong Yuan, Tieyin Zhang, Zhixiang Zeng, Tianteng Yu, Zhanhua Deng, Wenliang Bi et al. · 2025 · Colloids and Surfaces A Physicochemical and Engineering Aspects
  10. Coarse-Grained Molecular Dynamics Simulations of Lipid Nanodroplets and Endosomal Membranes: Focusing on the Fusion Mechanisms
    Yeon Ju Go, Erkhembayar Jadamba, Hyunjin Shin · 2025 · International Journal of Molecular Sciences
  11. Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations
    Juan C. Jiménez-García, Nicoll Zeballos, Fernando López‐Gallego, Xabier López, David De Sancho · 2026 · The Journal of Physical Chemistry Letters
  12. Oxygen depletion in biomolecular condensates is dominated by macromolecular density
    Ankush Garg, Christopher Brasnett, ‪Siewert J. Marrink, Klaus Koren, Magnus Kjærgaard · 2026 · Nature Communications
  13. Physiologically controlled release from an in situ forming liposomal depot
    Remo Eugster, Simone Aleandri, Julia Blandine Bassila, Davide Bochicchio, Laura Baraldi, Belinda Hämmerle, Stefan Schürch, Martina Vermathen, Peter Vermathen, Giulia Rossi et al. · 2026 · Journal of Controlled Release
  14. Secondary Structure Bead-Encoded Amphiphilicity Biases Peptide Self-Assembly Prediction in MARTINI Coarse-Grained Simulations
    Marko Babić, Goran Mauša, Ivan R. Sasselli, Daniela Kalafatović · 2026 · ACS Applied Materials & Interfaces
  15. Lipid scrambling: New players, new questions, new opportunities
    Cristian Rocha‐Roa, Stefano Vanni · 2026 · Current Opinion in Structural Biology
  16. Structural and functional implications of phase separation of membrane protein LacY in Escherichia coli
    Dmitrii Linnik, Sumayra Sultanji, Jan A. Stevens, Gea K. Schuurman‐Wolters, Rinse de Boer, Christiaan Michiel Punter, ‪Siewert J. Marrink, Ivan Maslov, B. Poolman · 2026 · Nature Communications
  17. Computational dual-loop frameworks bridging single-enzyme design and cascade tunnel network engineering for next-generation biosynthetic systems
    Yangyang Li, Guocheng Du, Jianzhong Chen, Xueqin Lv, Long Liu · 2026 · Biotechnology Advances
  18. Interaction of Choline-Based Ionic Liquids with Model Lipid Membranes: Force-Field Parametrization and Membrane Partitioning
    Rakesh Gupta, Beena Rai, K. G. Ayappa · 2026 · The Journal of Physical Chemistry B
  19. Structural basis of signal peptide recognition by the signal peptidase complex
    A. Manuel Liaci, Dimitrios Vismpas, Lisbeth R. Kjølbye, Ioannis Skalidis, Gilberto P. Pereira, Fujiet Koh, Mariska Gröllers‐Mulderij, Abhay Kotecha, Paulo C. T. Souza, Friedrich G. Förster · 2026 · Nature Communications
  20. Constrained Low-Dimensional Parametrization of Coarse-Grained Force Fields for Structural and Thermodynamic Consistency
    Huijun Xie, Lingyun You · 2026 · Journal of Chemical Information and Modeling
  21. Coarse-Grained Simulations Reveal Salt- and Length-Dependent Condensation of G4C2 RNA Repeats.
    Qin Zhang, Mariana Valério, Linus Grünewald, L. Borges-Araújo, F. Grünewald, Shao-Meng Wang, S. Marrink, Yu-Bin Gong, Paulo C. T. Souza · 2026 · Journal of Physical Chemistry Letters
  22. Molecular Mechanisms of Interaction of Human Serum Albumin with the CD36 Receptor: Insights from Molecular Dynamics Simulations
    Daria A. Belinskaia, Richard O. Jenkins, Nikolay V. Goncharov · 2026 · International Journal of Molecular Sciences
  23. Coarse-Grained MD Simulations of Opioid Interactions with the μ-Opioid Receptor and the Surrounding Lipid Membrane
    Sourav Ray, Konstantin Fackeldey, Christoph Stein, Marcus Weber · 2023 · Biophysica
  24. Effects of lipid saturation on bicelle to vesicle transition of a binary phospholipid mixture: a molecular dynamics simulation study
    Kenichiro KOSHIYAMA, Kazuki Nakata · 2023 · Soft Matter
  25. Sub-THz acoustic excitation of protein motion
    Petra Papež, Franci Merzel, Matej Praprotnik · 2023 · The Journal of Chemical Physics
  26. Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field
    Wojciech Płaziński, Valery Lutsyk, Anita Płazińska · 2024 · Journal of Chemical Theory and Computation
  27. CyaA translocation across eukaryotic cell membranes
    Amiel Abettan, Minh-Ha Nguyen, Daniel Ladant, Luca Monticelli, Alexandre Chenal · 2024 · Frontiers in Molecular Biosciences
  28. Dynamically crosslinked chiral optics sensing for ultra-sensitive VOCs detection
    Shuaiqi Wang, Guomin Zhao, Yihan Zeng, Haifeng Lin, Bingqun Lin, Mingzhu Pan · 2024 · Chemosphere
  29. A comparative study of polyethylene oxide (PEO) using different coarse-graining methods
    Sanjeet Kumar Singh, Diego A. Pantano, Arnaud Prébé, Armand Soldera · 2024 · The Journal of Chemical Physics
  30. Infrared‐Scattering by Programmable Peptide‐Melanin Microparticles
    Di Sheng Lee, Weize Yuan, Christopher A. Voigt · 2024 · Advanced Functional Materials
  31. Martini 3D-OZ: A Theoretical Investigation of Solvation Shell Structures and Solvation Free Energies of Martini Coarse-Grained Proteins
    Ryosuke Ishizuka · 2024 · The Journal of Physical Chemistry B
  32. MARTINI Coarse-Grained Force Field for Thermoplastic Starch Nanocomposites
    Ankit Patidar, Gaurav Goel · 2024 · The Journal of Physical Chemistry B
  33. Coordination of transporter, cargo, and membrane properties during non-vesicular lipid transport
    Alena Ballekova, Andrea Eisenreichová, Bartosz Różycki, Evžen Bouřa, Jana Humpolíčková · 2024 · Communications Biology
  34. XPB: an Extendable Polymer Builder for High-Throughput and High-Quality Generation of Complex Polymer Structures
    Yuheng Chen, Yuwei Zhang, Xin Xu · 2024 · Journal of Chemical Theory and Computation
  35. Understanding the coarse-grained free energy landscape of phospholipids and their phase separation
    Patrick G. Sahrmann, Gregory A. Voth · 2024 · Biophysical Journal
  36. Diving on the Surface of a Functional Metal Oxide through a Multiscale Exploration of Drug–Nanocrystal Interactions
    Nicolò Maria Percivalle, Julia Blandine Bassila, Alice Piccinini, Michela Cumerlato, Mariangela Porro, Cheherazade Trouki, Susanna Monti, Giovanni Barcaro, Davide Bochicchio, Roberto Piva et al. · 2025 · ACS Applied Materials & Interfaces
  37. Coarse-grained molecular dynamics simulations of interdiffusion and thermomechanical properties at the interface of laser powder bed fusion processed thermoplastics
    Tian Zhou, Chao Fan, Yuyuan Yang, Zhenghua Rao · 2025 · International Journal of Heat and Mass Transfer
  38. Instability and resilience at the lipid membrane interface under ultrasound: composition matters
    Alexandre Blanco-González, Ángel Piñeiro, Rebeca García‐Fandiño · 2025 · Archives of Biochemistry and Biophysics
  39. Consensus structure prediction of A. thaliana’s MCTP4 structure using prediction tools and coarse grained simulations of transmembrane domain dynamics
    Sujith Sritharan, Raphaëlle Versini, Jules D. Petit, Emmanuelle Bayer, Antoine Taly · 2025 · PLoS ONE
  40. Unraveling the physicochemical differences among Osborne protein classes via bioinformatics and AI.
    Hyukjin Kwon, Yi-Xiang Xu, Xuan Xu, Yong-Hui Li · 2025 · Food Research International
  41. Predicting energetic and entropic driving forces with coarse-grained models
    Lucus M. Mussi, William G. Noid · 2025 · The Journal of Chemical Physics
  42. Martini 3 application for the design of bistable nanomachines
    Alexander D. Muratov, В. А. Аветисов · 2025 · The Journal of Chemical Physics
  43. The Bak core dimer focuses triacylglycerides in the membrane
    Nicholas A. Smith, Ahmad Z. Wardak, Angus D. Cowan, Peter M. Colman, Peter E. Czabotar, Brian James Smith · 2021 · Biophysical Journal
  44. Triathlete for the Oxygen Reduction Reaction in Zinc–Air Fuel Cells
    Tao Wang, Yinfeng Yang, Meirong Li, Qin Dong, Cunpu Li, Na Yang, Minhua Shao, Zidong Wei · 2022 · Macromolecules
  45. Impact of Surface Polarity on Lipid Assembly under Spatial Confinement
    Bradley Harris, Yuqi Huang, Árpád Karsai, Wan-Chih Su, Pallavi D. Sambre, Atul N. Parikh, Gang-yu Liu, Roland Faller · 2022 · Langmuir
  46. SAFT- γ force field for the simulation of molecular fluids 9: Coarse-grained models for polyaromatic hydrocarbons describing thermodynamic, interfacial, structural, and transport properties
    Maziar Fayaz‐Torshizi, Edward J. Graham, Claire S. Adjiman, Amparo Galindo, George Jackson, Erich A. Müller · 2022 · Journal of Molecular Liquids
  47. UNILIPID, a Methodology for Energetically Accurate Prediction of Protein Insertion into Implicit Membranes of Arbitrary Shape
    André Lanrezac, Marc Baaden · 2023 · Membranes
  48. Computational and experimental validation of phthalocyanine and hypericin as effective SARS-CoV-2 fusion inhibitors
    Alice Romeo, Giulia Cappelli, Federico Iacovelli, Vittorio Colizzi, Mattia Falconi · 2023 · Journal of Biomolecular Structure and Dynamics
  49. Self-Association of ACE-2 with Different RBD Amounts: A Dynamic Simulation Perspective on SARS-CoV-2 Infection
    Meina Ren, Zi-Yi Ma, Lina Zhao, Yanjiao Wang, Hai-Long An, Fude Sun · 2023 · Journal of Chemical Information and Modeling
  50. Machine learning in molecular simulations of biomolecules
    Xingyue Guan, Heng-Yan Huang, Hua-Qi Peng, Yan-Hang Liu, Wenfei Li, Wei Wang · 2023 · Acta Physica Sinica
  51. Kinetic Mechanism of Surfactant-Based Molecular Recognition: Selective Permeability across an Oil–Water Interface Regulated by Supramolecular Aggregates
    Huanhuan Zhou, Emily A. Shiel, Tracey N. Bell, Shangchao Lin, Steven Lenhert · 2023 · The Journal of Physical Chemistry B
  52. In silico structural features of the CgNR5A: CgDAX complex and its role in regulating gene expression of CYP target genes in Crassostrea gigas
    Theo Cardozo Brascher, Leonardo de Bortoli, Guilherme Toledo‐Silva, Flávia Lucena Zacchi, Guilherme Razzera · 2024 · Chemosphere
  53. Investigating the Water-Induced Stiffening Mechanism in a Novel Polyurethane through Simulation and Experimental Analysis
    Ao Wang, Wenkai Liu, Xiaohan Jin, Hecheng Wu, Dongfei Zhang, Xianglong Han, Yang Liu, Zhen Li, Ming-Ming Ding, Jiehua Li et al. · 2024 · Macromolecules
  54. All-Atom Membrane Builder via Multiscale Simulation
    Siyoung Kim · 2024 · Journal of Chemical Information and Modeling
  55. Modeling Diffusive Motion of Ferredoxin and Plastocyanin on the PSI Domain of Procholorococcus marinus MIT9313
    Aaron Chan, Emad Tajkhorshid, Zaida Ann Luthey-Schulten, Melih Şener · 2024 · The Journal of Physical Chemistry B
  56. Development of a Multifunctional Antimicrobial Peptide for Marine Antifouling by Theoretical Calculations and Experimental Approaches
    Tong Lou, Xueqiang Zhuang, Jiangfan Chang, Yali Gao, Chengqing Yuan, Xiuqin Bai · 2025 · ACS Applied Materials & Interfaces
  57. Transmembrane clustering of short amyloid peptide fragments: A coarse grained molecular dynamics study
    Aleksandra Drajkowska, Andrzej Molski · 2025 · Biophysical Chemistry
  58. Synthesis and characterization of anthocyanin‐loaded bovine serum albumin nanoparticles: unveiling the encapsulation mechanisms with computational insights
    Liang Zhao, Qian Fan, Zehui Zhu, Mingxin Zhang, Na Zhou, Fei Pan, Ou Wang, Lei Zhao · 2025 · Journal of the Science of Food and Agriculture
  59. Many-body dissipative particle dynamics simulations of lipid bilayers with the MDPD-MARTINI force-field
    Natalia Kramarz, Luís Henrique Carnevale, Panagiotis E. Theodorakis · 2025 · The European Physical Journal Plus
  60. How binding to surfaces affects disorder?
    Ary Lautaro Di Bartolo, Diego Masone · 2022 · Elsevier eBooks
  61. Obtaining and Characterizing Stable Bicontinuous Cubic Morphologies and Their Nanochannels in Lyotropic Liquid Crystal Membranes
    Subin Sahu, Nathanael S. Schwindt, Benjamin J. Coscia, Michael R. Shirts · 2022 · The Journal of Physical Chemistry B
  62. Relay-type sensing mode: A strategy to push the limit on nanomechanical sensor sensitivity based on the magneto lever
    Depeng Rao, Tianhao Yan, Zihan Qiao, Yu Wang, Yongpei Peng, Han Tu, Shangquan Wu, Qingchuan Zhang · 2022 · Nano Research
  63. TCR-pMHC complex formation triggers CD3 dynamics
    Floris J. van Eerden, A. Sherif, Mara Anaís Llamas-Covarrubias, Arthur Millius, Xiuyuan Lu, Shigenari Ishizuka, Sho Yamasaki, Daron M. Standley · 2023
  64. Modulation of α-Synuclein Aggregation Amid Diverse Environmental Perturbation
    Abdul Wasim, Sneha Menon, Jagannath Mondal · 2024 · eLife
  65. Oxygen partitioning into biomolecular condensates is governed by protein density
    Ankush Garg, Christopher Brasnett, ‪Siewert J. Marrink, Klaus Koren, Magnus Kjærgaard · 2024 · bioRxiv (Cold Spring Harbor Laboratory)
  66. Simulation-based survey of TMEM16 family reveals that robust lipid scrambling requires an open groove
    Christina Alexandra Stephens, Niek van Hilten, Lisa Zheng, Michael Grabe · 2025 · eLife
  67. Simulation-based survey of TMEM16 family reveals that robust lipid scrambling requires an open groove
    Christina Alexandra Stephens, Niek van Hilten, Lisa Zheng, Michael Grabe · 2025 · eLife
  68. Lipid gating of BK channels and mechanism of activation by negatively charged lipids
    Andrei Mironenko, Bert L. de Groot, Wojciech Kopeć · 2025 · bioRxiv (Cold Spring Harbor Laboratory)
  69. Computational rheometry of viscoelastic networks: From random graphs to biomolecular condensates
    Ruoyao Zhang, Gaurav Mitra, Souradeep Ghosh, Rohit V. Pappu · 2025 · bioRxiv (Cold Spring Harbor Laboratory)
  70. Lys716 in the transmembrane domain of yeast mitofusin Fzo1 modulates anchoring and fusion
    Versini, Raphaëlle, Baaden, Marc, Cavellini, Laetitia, Cohen, Mickaël M., Taly, Antoine, Fuchs, Patrick F.J. · 2024 · Structure
  71. A novel model for proton transport mediated by uncoupling protein 1
    Jacobsen, Luise, Menon, Sneha, Gaudry, Michael James, Hakami Zanjani, Ali Asghar, Reinholdt, Peter, Jastroch, Martin, Khandelia, Himanshu · 2025 · Protein Science
  72. Refined Protein–Sugar Interactions in the Martini Force Field
    Maziar Heidari, Mateusz Sikora, Gerhard Hummer · 2024 · Journal of Chemical Theory and Computation
  73. Effect of Acyl Chain Variation and Cholesterol on Structural and Dynamic Properties of Lipid Bilayer Probed by Simulation
    Dhruva Bhat, Appala Venkata Ramana Murthy · 2025 · Molecular Modeling Connect
  74. Toward understanding biomolecular materials comprising intrinsically disordered proteins via simulation and experiment
    Bin Wang, Tianren Zhang, Sirui Shen, Darrin J. Pochan, Jeffery G. Saven, Kristi Lynn Kiick · 2025 · Molecular Systems Design & Engineering
  75. Simulation of Neurotrophin Receptor Transmembrane Helix Interactions Reveals Active States and Distinct Signaling Mechanisms
    Christina Athanasiou, Ainara Claveras Cabezudo, Alexandros Tsengenes, Rebecca C. Wade · 2025 · JACS Au
  76. New Coarse-Grained Models to Describe the Self-Assembly of Aqueous Aerosol-OT
    Alexander Moriarty, Takeshi Kobayashi, Teng Dong, Kristo Kotsi, Panagiota Angeli, Matteo Salvalaglio, Ian M. McRobbie, Alberto Striolo · 2025 · The Journal of Physical Chemistry B
  77. Unravelling the role of key amino acid residues of the parainfluenza fusion peptide in membrane fusion
    Mariana Valério, Carolina C. Buga, Diogo A. Mendonça, Miguel A. R. B. Castanho, Manuel N. Melo, Cláudio M. Soares, Diana Lousa, Ana Salomé Veiga · 2025 · RSC Chemical Biology
  78. MA(R/S)TINI 3: An Enhanced Coarse-Grained Force Field for Accurate Modeling of Cyclic Peptide Self-Assembly and Membrane Interactions
    Alfonso Cabezón, Rebeca García‐Fandiño, Ángel Piñeiro · 2025 · Journal of Chemical Theory and Computation
  79. Computer-aided development of bio-inspired routes to highly ordered green mesoporous silica
    Tom Stavert, Carlos Brambila, Siddharth V. Patwardhan, Miguel Jorge · 2025 · Journal of Materials Chemistry A
  80. Solvent-mediated morphological transitions in polystyrene-block-poly (ethylene oxide) copolymer solutions
    Shen Li, De‐Tao Pan, Zhong-Xin Liu, Yin‐Ning Zhou, Zheng‐Hong Luo · 2025 · Chemical Engineering Science
  81. The influence of membrane curvature on insulin aggregation
    Xiaoqi Ye, Jillian Madine, Heike Arnolds · 2025 · Colloids and Surfaces B Biointerfaces
  82. Unraveling the Role of Formulation Parameters in Protein Particle Formation at Moving Interfaces Using Molecular Dynamics and Experiments
    Tim Sarter, Wolfgang Frieß · 2025 · Molecular Pharmaceutics
  83. High-throughput screening accelerated by machine learning for the morphology of silica nanoparticles with high cell permeability
    Xiaoxue Wu, Junfeng Wang, Wei Shi, Yong Ding, Yongqing Li · 2025 · Nanoscale
  84. 3D structure and stability prediction of DNA with multi-way junctions in ionic solutions
    Xunxun Wang, Ya-Zhou Shi · 2025 · PLoS Computational Biology
  85. Systematic Embedding of All-Atom Reactive Molecular Dynamics into a Coarse-Grained Environment
    Kuntal Ghosh, Da Teng, Gregory A. Voth · 2025 · Journal of Chemical Theory and Computation
  86. Unraveling the mechanisms of spinigerin: A promising antimicrobial peptide against antibiotic resistance through molecular dynamics simulations
    Masoud Shahriari, Leila Fathollahzadeh, Yasaman Mahmoodi, Nasim Ahmadian, Farahnoosh Doustdar, Reza Talandashti, Faramarz Mehrnejad · 2025 · Archives of Biochemistry and Biophysics
  87. Increased cholesterol interactions in the active conformational state of the glucagon-like peptide-1 receptor
    Amit Naglekar, Amitabha Chattopadhyay, Durba Sengupta · 2025 · Biophysical Journal
  88. Self-assembly behavior of sodium oleate and its impact on smithsonite surface wettability: A new perspective on adsorption layer structure
    Yunxia Wu, Yiqun Zhang, Hong Zheng, Shanshan Dai, Guangke Ye, Yan Miao, Shuyi Yu, Guofan Zhang · 2025 · Surfaces and Interfaces
  89. The “Carpet-like” Mechanism of NaD1 on Candida albicans Cell Membranes at Low NaD1/Lipid Ratios Revealed by Molecular Dynamics Simulations
    Yueru Zhao, Ximeng Sun, Mengmeng Yuan, Zhixuan Fang, Hua Yu · 2025 · Journal of Chemical Information and Modeling
  90. A Generalized Machine-Learning Framework for Developing Alchemical Many-Body Interaction Models for Polymer-Grafted Nanoparticles
    Yiyuan Zhang, Shih-Kuang Lee, Sharon C. Glotzer, Rebecca Lindsey · 2025 · Journal of Chemical Theory and Computation
  91. Reaction Engineering of In Vitro Natural Product Biosynthesis: Challenges and Strategies
    Elsa Sánchez‐García, Stephan Lütz, Markus Nett · 2025 · ChemBioChem
  92. Multiscale simulations of folded and intrinsically disordered region-containing protein condensates
    Lyudmyla Dorosh, Holger Wille, Maria Stepanova · 2025 · Biophysical Journal
  93. Sequence-Dependent Conformational Landscapes of Intrinsically Disordered Proteins Reveal Asymmetric Chain Compaction
    Cong Wang, Bin Zhang · 2025 · Journal of Chemical Theory and Computation
  94. Druggable Ensembles of Aβ and Tau: Intrinsically Disordered Proteins Biophysics, Liquid–Liquid Phase Separation and Multiscale Modeling for Alzheimer’s
    Kunal Bhattacharya, Pukar Khanal, Jagdish Chand, Nongmaithem Randhoni Chanu, Dibyajyoti Das, Atanu Bhattacharjee · 2025 · Biophysica
  95. Resolving the mRNA Encapsulation‐Release Trade‐off via Compensatory Forces in Engineered Ionizable Lipids
    Weixiang Gao, Kang An, Yishan Ma, Xiao Xu, Ziyue Wang, Junjian Liu, Xiangfei Shan, Yuqi Liu, Wei Chen, Peicheng Wang et al. · 2025 · Advanced Materials
  96. Martini Mapper: An Automated Fragment-Based Mapping Algorithm for Developing Coarse-Grained Models within the Martini 3 Framework
    Kevin V Bigting, Shubhadeep Nag, Yaxin An · 2026 · Journal of Chemical Information and Modeling
  97. Molecular Drivers of Self-Assembly in RNA-Loaded lipid nanoparticles Revealed by Coarse-Grained simulations
    Vincenzo Massotti, Antonio Buffo, Roberto Pisano · 2025 · International Journal of Pharmaceutics
  98. Multiscale computational analysis reveals enhanced allosteric modulation of Nav1.5 by dual binding of dapagliflozin and ertugliflozin
    Chattopadhyay, Arkapravo, Fatehi, Mohammad, Mosa, Farag E. S., Gruber, Brittany, Light, Peter E., Barakat, Khaled · 2025 · Scientific Reports
  99. High-Velocity Impact of Polymer Aerosol Particles on Soft Substrates: Experiments and Simulations
    Marc Christopher Thiel, Hongyu Gao, Matthias B. B. Brzoska, Lukas Siegwardt, Markus Gallei, Martin H. Müser, Karen Lienkamp · 2025 · Langmuir
  100. Martini 3 Coarse-Grained Models of Azobenzene-Based Photolipids: Modulation of Membranes with Light
    Cristina Gil Herrero, Thilo Duve, Sebastian Thallmair · 2025 · Journal of Chemical Theory and Computation