Ecoles Thématiques de la Société Française de la Neutronique

Nishtha Arora, Sachin Dua, Smruti Vardhan Purohit, Bibek Dash, Manishkumar D. Yadav, Bikash Kumar Jena and T. Senthilkumar
1 (2024)
https://doi.org/10.1007/978-981-97-0888-8_1

Development of All-Atom Empirical Potentials for Phloroglucinol (Phg) and Hexachlorocyclotriphosphazene (HCCP) Based on their Crystal Phase Structures

David Brown, Méryll Barraco, Nieck E. Benes and Sylvie Neyertz
The Journal of Physical Chemistry A 128 (33) 7023 (2024)
https://doi.org/10.1021/acs.jpca.4c03364

Mechanical behavior of baghdadite-polycaprolactone-graphene nanocomposite for optimization of the bone treatment process in medical applications using molecular dynamics simulation

Behrooz Ruhani, Ali Basem, Haydar A.S. Aljaafari, Zahraa A. Hanoon, Shams Dheyaa Jumaah, Soheil Salahshour and Nafiseh Emami
Results in Engineering 24 102980 (2024)
https://doi.org/10.1016/j.rineng.2024.102980

Advanced Computational Methods in Lithium–Sulfur Batteries

Ruoxi Chen, Yucheng Zhou, Jiajun He and Xiaodong Li
Advanced Functional Materials (2024)
https://doi.org/10.1002/adfm.202407986

Molecular interactions of the Omicron, Kappa, and Delta SARS-CoV-2 spike proteins with quantum dots of graphene oxide

Tiago da Silva Arouche, Julio Cesar Mendes Lobato, Rosivaldo dos Santos Borges, Mozaniel Santana de Oliveira and Antonio Maia de Jesus Chaves Neto
Journal of Molecular Modeling 30 (7) (2024)
https://doi.org/10.1007/s00894-024-05996-z

Numerical Analysis of the Influence of a Magnetic Field on the Group Dynamics of Iron-Doped Carbon Nanotori

Vladislav I. Borodin, Alexey M. Bubenchikov, Mikhail A. Bubenchikov, Dmitry S. Kaparulin and Vyacheslav A. Ovchinnikov
Magnetochemistry 10 (4) 29 (2024)
https://doi.org/10.3390/magnetochemistry10040029

Effect of interlayer slipping on the geometric, thermal and adsorption properties of 2D covalent organic frameworks: a comprehensive review based on computational modelling studies

Hasnain Sajid
Physical Chemistry Chemical Physics 26 (11) 8577 (2024)
https://doi.org/10.1039/D4CP00094C

Performance improving of concentrated solar power systems with nanofluids: A review based on molecular dynamics

Bo Liu, Liang Wenhao, Luo Zhenmin, Sajjad Sarvar, Leila Fereidooni and Alibakhsh Kasaeian
Journal of Molecular Liquids 414 126052 (2024)
https://doi.org/10.1016/j.molliq.2024.126052

Effect of polycaprolactone percentage on thermal and mechanical behavior of polyurethane/polycaprolactone/graphene oxide nanocomposite utilizing molecular dynamics simulation

Shapour Fadaei Heydari, Mohamad Shahgholi, Mehdi Salehi and Seyed Ali Galehdari
Engineering Analysis with Boundary Elements 161 179 (2024)
https://doi.org/10.1016/j.enganabound.2024.01.014

Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments

Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Joshua T. Berryman, Alexandre Tkatchenko and Klaus-Robert Müller
Science Advances 10 (14) (2024)
https://doi.org/10.1126/sciadv.adn4397

Investigating PCB degradation by indigenous fungal strains isolated from the transformer oil–contaminated site: degradation kinetics, Bayesian network, artificial neural networks, QSAR with DFT, molecular docking, and molecular dynamics simulation

Ningthoujam Samarendra Singh and Irani Mukherjee
Environmental Science and Pollution Research 31 (43) 55676 (2024)
https://doi.org/10.1007/s11356-024-34902-6

I. Kurganskaya, R.D. Rohlfs and A. Luttge
760 (2024)
https://doi.org/10.1016/B978-0-323-85669-0.00034-9

Understanding the formation chemistry of native solid electrolyte interphase over lithium anode and its implications using a LiTFSI/TME-TTE electrolyte and polysulfide additive

Bikila Nagasa Olana, Shih-Huang Pan, Bing-Joe Hwang, Holger Althues, Jyh-Chiang Jiang and Shawn D. Lin
Journal of Materials Chemistry A 12 (6) 3659 (2024)
https://doi.org/10.1039/D3TA05910C

Multi‐Technique Approach to Identify Potent Antimicrobial Agents from Calotropis procera: Insight into Pharmacophore Modeling, Molecular docking, MD simulation, and DFT Approaches

Maryam Rashid, Neha Sajjad, Nusrat Shafiq, Shagufta Parveen, Rashid Ahmed Khan, Ariba Farooq, Muhammad Shahab, Turki M. Dawoud, Simone Brogi and Mohammed Bourhia
ChemistrySelect 9 (3) (2024)
https://doi.org/10.1002/slct.202303642

Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach

Iman Salahshoori, Marcos A.L. Nobre, Amirhosein Yazdanbakhsh, Rahime Eshaghi Malekshah, Morteza Asghari, Hossein Ali Khonakdar and Amir H. Mohammadi
Journal of Molecular Liquids 410 125592 (2024)
https://doi.org/10.1016/j.molliq.2024.125592

K.B. Shingare and Satyanarayan Patel
1 (2024)
https://doi.org/10.1016/B978-0-323-95270-5.00012-0

Electrochemical behavior of mild steel coated with long alkyl-chain benzothiazole derivatives in acid solution: Effect of aliphatic chain length

Aditya Suhasaria, Rakhi Senapati, Pradeep Kumar Rout, Sirsendu Sengupta, Subhas Ghosal, Priyabrata Banerjee, Deboshree Mukherjee, Sukalpa Dey and Dipankar Sukul
Colloids and Surfaces A: Physicochemical and Engineering Aspects 703 135264 (2024)
https://doi.org/10.1016/j.colsurfa.2024.135264

Tiago da Silva Arouche, Julio Cesar Mendes Lobato, Rosivaldo Borges, Mozaniel Santana Oliveira and Antonio Maia de Jesus Chaves Neto
(2024)
https://doi.org/10.21203/rs.3.rs-3846852/v1

Utilizing Molecular Dynamics Simulations, Machine Learning, Cryo-EM, and NMR Spectroscopy to Predict and Validate Protein Dynamics

Ahrum Son, Woojin Kim, Jongham Park, Wonseok Lee, Yerim Lee, Seongyun Choi and Hyunsoo Kim
International Journal of Molecular Sciences 25 (17) 9725 (2024)
https://doi.org/10.3390/ijms25179725

Local Structure and Entropic Stabilization of Ca‐Based Molten Salt Electrolytes

Johanna Timhagen, Carolina Cruz, Jonathan Weidow and Patrik Johansson
Batteries & Supercaps (2024)
https://doi.org/10.1002/batt.202400297

Revealing Structural and Physical Properties of Polylactide: What Simulation Can Do beyond the Experimental Methods

D. V. Guseva, M. K. Glagolev, A. A. Lazutin and V. V. Vasilevskaya
Polymer Reviews 64 (1) 80 (2024)
https://doi.org/10.1080/15583724.2023.2174136

Application of the molecular dynamics simulation GROMACS in food science

Dongping Yu, Haiping Li, Yuzi Liu, Xingqun Yang, Wei Yang, Yiran Fu, Yi-ao Zuo and Xianya Huang
Food Research International 190 114653 (2024)
https://doi.org/10.1016/j.foodres.2024.114653

Accelerating Molecular Vibrational Spectra Simulations with a Physically Informed Deep Learning Model

Yuzhuo Chen, Sebastian V. Pios, Maxim F. Gelin and Lipeng Chen
Journal of Chemical Theory and Computation 20 (11) 4703 (2024)
https://doi.org/10.1021/acs.jctc.4c00173

The emergence of machine learning force fields in drug design

Mingan Chen, Xinyu Jiang, Lehan Zhang, Xiaoxu Chen, Yiming Wen, Zhiyong Gu, Xutong Li and Mingyue Zheng
Medicinal Research Reviews 44 (3) 1147 (2024)
https://doi.org/10.1002/med.22008

Topological Biopassive Brushes. From Linear to Cyclic, from Atomistic to Coarse-Grained Poly(2-ethyl-2-oxazoline)

Aikaterini A. Galata and Martin Kröger
Macromolecules 57 (11) 5313 (2024)
https://doi.org/10.1021/acs.macromol.4c00174

Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites

Ivan Gallegos, Josh Kemppainen, Jacob R. Gissinger, Malgorzata Kowalik, Adri van Duin, Kristopher E. Wise, S. Gowtham and Gregory M. Odegard
Carbon Trends 12 100290 (2023)
https://doi.org/10.1016/j.cartre.2023.100290

Polarization Controlled Assembly of Ultrathin Thiorphan Nanostructures on ZnO Surface Facets

Egor Ukraintsev, Hadi Hematian and Bohuslav Rezek
Langmuir 39 (5) 1764 (2023)
https://doi.org/10.1021/acs.langmuir.2c02393

Molecular Dynamics Simulation of the Effective Parameters on the Atomic Behavior and Combustion Performance of Coated Aluminum Hydride Nanoparticles

Fenghong Cao, Mohammed Al-Bahrani, Drai Ahmed Smait, et al.
Materials Today Communications 106586 (2023)
https://doi.org/10.1016/j.mtcomm.2023.106586

A review of the mechanical, thermal and tribological properties of graphene reinforced polymer nanocomposites: a molecular dynamics simulations methods

Animesh Talapatra and Debasis Datta
Polymer Bulletin 80 (3) 2299 (2023)
https://doi.org/10.1007/s00289-022-04216-z

Molecular mechanics approaches for rational drug design: forcefields and solvation models

Boris D. Bekono, Alfred N. Sona, Donatus B. Eni, et al.
Physical Sciences Reviews 8 (3) 457 (2023)
https://doi.org/10.1515/psr-2019-0128

Force field study of catechol dimers and catechol-(H2O)n clusters

Emil Obeid, Nimer Murshid, Jack Arayro and Mahmoud Abu-samha
Physica Scripta 98 (12) 125416 (2023)
https://doi.org/10.1088/1402-4896/ad0e53

Heat flux for semilocal machine-learning potentials

Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler and Matthias Rupp
Physical Review B 108 (10) (2023)
https://doi.org/10.1103/PhysRevB.108.L100302

Fast and accurate calculation on CO2/CH4 competitive adsorption in shale nanopores: From molecular kinetic theory to machine learning model

MengCheng Huang, Hao Yu, HengYu Xu, HouLin Zhang, XiangYu Hong and HengAn Wu
Chemical Engineering Journal 474 145562 (2023)
https://doi.org/10.1016/j.cej.2023.145562

Investigation of the dynamic interaction between dopants and oxygen vacancies in amorphous Nb2O5: Simulation and experimental study

Chia-Jung Shih, Meng-Hung Tsai, Yu-Chen Chen, Yu-Ta Chen, Ming-Jen Li, Hung-Chi Yen and Cheng-Liang Huang
Materials Science and Engineering: B 298 116891 (2023)
https://doi.org/10.1016/j.mseb.2023.116891

Advances in Pharmacokinetic Modelling and Computational Approaches for Nanoparticles in Drug Delivery Systems

Shivang Dhoundiyal and Md Aftab Alam
Recent Advances in Drug Delivery and Formulation 17 (3) 210 (2023)
https://doi.org/10.2174/2667387817666230907093403

Lorena Ruano, Marcos Mandado and Juan J. Nogueira
(2023)
https://doi.org/10.21203/rs.3.rs-2674723/v1

Stress and heat flux via automatic differentiation

Marcel F. Langer, J. Thorben Frank and Florian Knoop
The Journal of Chemical Physics 159 (17) (2023)
https://doi.org/10.1063/5.0155760

Effect of High-Temperature Paraffin Impregnation on the Properties of the Amorphous Cellulose Region Based on Molecular Dynamics Simulation

Zening Qu, Wei Wang, Youna Hua and Shilong Cang
Forests 14 (6) 1068 (2023)
https://doi.org/10.3390/f14061068

Debangan Mandal, Kumar A. Shukla and Aditya Ghosh
1 (2023)
https://doi.org/10.1109/GlobConET56651.2023.10150063

Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

Vinayak Bhat, Connor P. Callaway and Chad Risko
Chemical Reviews 123 (12) 7498 (2023)
https://doi.org/10.1021/acs.chemrev.2c00704

Automatic characterization of drug/amino acid interactions by energy decomposition analysis

Lorena Ruano, Marcos Mandado and Juan J. Nogueira
Theoretical Chemistry Accounts 142 (6) (2023)
https://doi.org/10.1007/s00214-023-02997-8

Molecular Simulation Techniques as Applied to Silica and Carbon-Based Adsorbents for Carbon Capture

Basil Wadi, Ayub Golmakani, Tohid N.Borhani, Vasilije Manovic and Seyed Ali Nabavi
Energies 16 (13) 5013 (2023)
https://doi.org/10.3390/en16135013

Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities

Marcus J. Tillotson, Nikolaos I. Diamantonis, Corneliu Buda, Leslie W. Bolton and Erich A. Müller
Physical Chemistry Chemical Physics 25 (18) 12607 (2023)
https://doi.org/10.1039/D2CP05423J

Characterizing the Impact of Mg-Doped Li Metal Anode and Excess Electrons on High Concentration Electrolyte Interfacial Stability: A Theoretical Study

Shih-Huang Pan, Kuan-Yu Lin, Wen-Xiang Wu, Bing Joe Hwang and Jyh-Chiang Jiang
ACS Applied Energy Materials 6 (6) 3291 (2023)
https://doi.org/10.1021/acsaem.2c03875

Thermal Conductivities of Uniform and Random Sulfur Crosslinking in Polybutadiene by Molecular Dynamic Simulation

Tannaz Alamfard, Tommy Lorenz and Cornelia Breitkopf
Polymers 15 (9) 2058 (2023)
https://doi.org/10.3390/polym15092058

Computer Simulations of Aggregation of Proteins and Peptides

Rodrigo A. Moreira, Joseph L. Baker, Horacio V. Guzman and Adolfo B. Poma
Methods in Molecular Biology, Computer Simulations of Aggregation of Proteins and Peptides 2340 357 (2022)
https://doi.org/10.1007/978-1-0716-1546-1_16

Quality of uncertainty estimates from neural network potential ensembles

Leonid Kahle and Federico Zipoli
Physical Review E 105 (1) (2022)
https://doi.org/10.1103/PhysRevE.105.015311

Data Mining Techniques for the Life Sciences

Jacob A. Bauer and Vladena Bauerová-Hlinková
Methods in Molecular Biology, Data Mining Techniques for the Life Sciences 2449 213 (2022)
https://doi.org/10.1007/978-1-0716-2095-3_9

Transfer learning using attentions across atomic systems with graph neural networks (TAAG)

Adeesh Kolluru, Nima Shoghi, Muhammed Shuaibi, Siddharth Goyal, Abhishek Das, C. Lawrence Zitnick and Zachary Ulissi
The Journal of Chemical Physics 156 (18) (2022)
https://doi.org/10.1063/5.0088019

Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications

Lingling Shen
Journal of Computational Biophysics and Chemistry 21 (04) 473 (2022)
https://doi.org/10.1142/S2737416521420072

Translocating Peptides of Biomedical Interest Obtained from the Spike (S) Glycoprotein of the SARS-CoV-2

Maria C. Henao, Camila Ocasion, Paola Ruiz Puentes, Cristina González-Melo, Valentina Quezada, Javier Cifuentes, Arnovis Yepes, Juan C. Burgos, Juan C. Cruz and Luis H. Reyes
Membranes 12 (6) 600 (2022)
https://doi.org/10.3390/membranes12060600

Hoogsteen triplexes stabilized through ethynyl-linked pyrene-indole synthesized by high-temperature Sonogashira coupling

Imrich Géci, Maha I. Fatthalla, Maike Heintz, Per T. Jørgensen and Erik B. Pedersen
Organic & Biomolecular Chemistry 20 (45) 8873 (2022)
https://doi.org/10.1039/D2OB01466A

Transdisciplinarity

Mohammad Sufian Badar, Shazmeen Shamsi, Jawed Ahmed and Md. Afshar Alam
Integrated Science, Transdisciplinarity 5 131 (2022)
https://doi.org/10.1007/978-3-030-94651-7_7

Temperature guided behavioral transitions in confined helium: Gas-wall interaction effects on dynamics and transport in the cryogenic limit

Swati Swagatika Mishra and Sudeep Bhattacharjee
Chemical Thermodynamics and Thermal Analysis 7 100073 (2022)
https://doi.org/10.1016/j.ctta.2022.100073

Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

Lorenzo D’Amore, David F. Hahn, David L. Dotson, et al.
Journal of Chemical Information and Modeling 62 (23) 6094 (2022)
https://doi.org/10.1021/acs.jcim.2c01185

Drug Target Selection and Validation

Chonny Herrera-Acevedo, Camilo Perdomo-Madrigal, José Alixandre de Sousa Luis, Luciana Scotti and Marcus Tullius Scotti
Computer-Aided Drug Discovery and Design, Drug Target Selection and Validation 1 1 (2022)
https://doi.org/10.1007/978-3-030-95895-4_1

A Novel Notion of Local and Nonlocal Deformation-Gamuts to Model Elastoplastic Deformation

Shivang Desai
Journal of Peridynamics and Nonlocal Modeling 4 (2) 215 (2022)
https://doi.org/10.1007/s42102-021-00076-9

Molecular dynamics simulations of phase change materials for thermal energy storage: a review

Hossein Tafrishi, Sadegh Sadeghzadeh and Rouhollah Ahmadi
RSC Advances 12 (23) 14776 (2022)
https://doi.org/10.1039/D2RA02183H

Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume

Feng Huo, Jian Ding, Jiahuan Tong and Hongyan He
Molecular Simulation 48 (10) 844 (2022)
https://doi.org/10.1080/08927022.2021.1979539

An Overview of Molecular Dynamics Simulation for Food Products and Processes

Andrea Smith, Xin Dong and Vijaya Raghavan
Processes 10 (1) 119 (2022)
https://doi.org/10.3390/pr10010119

Computer Simulations of Aggregation of Proteins and Peptides

Nguyen Truong Co, Mai Suan Li and Pawel Krupa
Methods in Molecular Biology, Computer Simulations of Aggregation of Proteins and Peptides 2340 51 (2022)
https://doi.org/10.1007/978-1-0716-1546-1_4

Antiviral Drugs - Intervention Strategies

Mohammed Othman Aljahdali, Mohammad Habibur Rahman Molla and Foysal Ahammad
Antiviral Drugs - Intervention Strategies (2022)
https://doi.org/10.5772/intechopen.101367

Prediction of surface excess adsorption and retention factors in reversed-phase liquid chromatography from molecular dynamics simulations

Fabrice Gritti, Nicole Trebel, Alexandra Höltzel and Ulrich Tallarek
Journal of Chromatography A 1685 463627 (2022)
https://doi.org/10.1016/j.chroma.2022.463627

Numerical Study of the Passage of Natural Gas Components through C60 Fullerite in the Low-Temperature Phase

Vladislav I. Borodin, Alexey M. Bubenchikov, Mikhail A. Bubenchikov, Vyacheslav A. Ovchinnikov and Anna S. Chelnokova
Crystals 12 (11) 1653 (2022)
https://doi.org/10.3390/cryst12111653

The Impact of the Surface Modification on Tin-Doped Indium Oxide Nanocomposite Properties

Arash Fattahi, Peyman Koohsari, Muhammad Shadman Lakmehsari and Khashayar Ghandi
Nanomaterials 12 (1) 155 (2022)
https://doi.org/10.3390/nano12010155

Molecular Dynamics Simulation of the Crystallization Behavior of Octadecane on a Homogeneous Nucleus

Stefanie Tafelmeier and Stefan Hiebler
Crystals 12 (7) 987 (2022)
https://doi.org/10.3390/cryst12070987

Design and Development of Novel Nutraceuticals: Current Trends and Methodologies

Thalia Tsiaka, Eftichia Kritsi, Konstantinos Tsiantas, Paris Christodoulou, Vassilia J. Sinanoglou and Panagiotis Zoumpoulakis
Nutraceuticals 2 (2) 71 (2022)
https://doi.org/10.3390/nutraceuticals2020006

Brigitta Bachmair, Madlen Maria Reiner, Maximilian Xaver Tiefenbacher and Philipp Marquetand
178 (2022)
https://doi.org/10.1039/9781839169342-00178

Indirect Measurement Methods for Quality and Process Control in Nanomanufacturing

Zhaoyan Fan, Xiaochen Hu and Robert X. Gao
Nanomanufacturing and Metrology 5 (3) 209 (2022)
https://doi.org/10.1007/s41871-022-00148-4

Information-theoretical measures identify accurate low-resolution representations of protein configurational space

Margherita Mele, Roberto Covino and Raffaello Potestio
Soft Matter 18 (37) 7064 (2022)
https://doi.org/10.1039/D2SM00636G

Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

Maysa Yusef Buey, Tzonka Mineva and Mathias Rapacioli
Theoretical Chemistry Accounts 141 (3) (2022)
https://doi.org/10.1007/s00214-022-02878-6

Competitive adsorption of water and collector molecules on sulfide mineral surfaces

Yingchao Liu, Yuqiong Li and Jianhua Chen
Chemical Physics 563 111681 (2022)
https://doi.org/10.1016/j.chemphys.2022.111681

The Role of Energy Scales for the Structure of Ionic Liquids at Electrified Interfaces: A Theory-Based Approach

Max Schammer, Arnulf Latz and Birger Horstmann
The Journal of Physical Chemistry B 126 (14) 2761 (2022)
https://doi.org/10.1021/acs.jpcb.2c00215

Davis Computational Spectroscopy Workflow—From Structure to Spectra

L. S. R. Cavalcante, Luke L. Daemen, Nir Goldman and Adam J. Moulé
Journal of Chemical Information and Modeling 61 (9) 4486 (2021)
https://doi.org/10.1021/acs.jcim.1c00688

Temperature-dependent dynamic structure factors for liquid water inferred from inelastic neutron scattering measurements

G. Noguere, J. P. Scotta, S. Xu, E. Farhi, J. Ollivier, Y. Calzavarra, S. Rols, M. Koza and J. I. Marquez Damian
The Journal of Chemical Physics 155 (2) (2021)
https://doi.org/10.1063/5.0055779

Application of the polarized structure-specific backbone charge scheme on the folding of Beta3s

Dawei Zhang and Yew Mun Yip
Chemical Physics Letters 781 138981 (2021)
https://doi.org/10.1016/j.cplett.2021.138981

Kinetic model of polyunsaturated fatty acids oxidation in micelles

E.M. Pliss, M.E. Soloviev, D.V. Loshadkin, S.V. Molodochkina and O.T. Kasaikina
Chemistry and Physics of Lipids 237 105089 (2021)
https://doi.org/10.1016/j.chemphyslip.2021.105089

Experimental and theoretical characterization of the interfacial adhesion of 2D heterogeneous materials: A review

Shoaib Anwer, Baosong Li, Shaohong Luo, et al.
Journal of Micromechanics and Molecular Physics 06 (03) 31 (2021)
https://doi.org/10.1142/S2424913021430049

Phylogenetic and Ancestral Sequence Reconstruction of SARS-CoV-2 Reveals Latent Capacity to Bind Human ACE2 Receptor

Erin Brintnell, Mehul Gupta and Dave W. Anderson
Journal of Molecular Evolution 89 (9-10) 656 (2021)
https://doi.org/10.1007/s00239-021-10034-0

Stress-strain behaviour of graphene reinforced aluminum nanocomposite under compressive loading using molecular dynamics

Ashish K. Srivastava, Vimal K. Pathak, Ramanpreet Singh and Mithilesh K. Dikshit
Materials Today: Proceedings 44 4521 (2021)
https://doi.org/10.1016/j.matpr.2020.10.803

Density functional modeling and total scattering analysis of the atomic structure of a quaternaryCaO−MgO−Al2O3−SiO2(CMAS) glass: Uncovering the local environment of calcium and magnesium

Kai Gong, V. Ongun Özçelik, Kengran Yang and Claire E. White
Physical Review Materials 5 (1) (2021)
https://doi.org/10.1103/PhysRevMaterials.5.015603

Strategies for the Development of Conjugated Polymer Molecular Dynamics Force Fields Validated with Neutron and X-ray Scattering

Caitlyn M. Wolf, Lorenzo Guio, Sage Scheiwiller, et al.
ACS Polymers Au 1 (3) 134 (2021)
https://doi.org/10.1021/acspolymersau.1c00027

Monoclonal Antibodies

Tania M. Manieri, Carolina G. Magalhaes, Daniela Y. Takata, João V. Batalha-Carvalho and Ana M. Moro
Monoclonal Antibodies (2021)
https://doi.org/10.5772/intechopen.94366

Computational Analysis of Water/Cu Nano Fluid Dynamic Viscosity using Molecular Dynamic Simulations

Abdusalam Imhmed K. Al Khwaji, Ali El Shrif, Ali ElShrif and Zulkifly Mohd A
مجلة الجامعة الأسمرية: العلوم التطبيقية 6 (5) (2021)
https://doi.org/10.59743/aujas.v6i5.865

SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Martin Amezcua, Léa El Khoury and David L. Mobley
Journal of Computer-Aided Molecular Design 35 (1) 1 (2021)
https://doi.org/10.1007/s10822-020-00363-5

Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations

Alechania Misturini, Germano Heinzelmann, Renato L. T. Parreira, Eduardo F. Molina and Giovanni F. Caramori
New Journal of Chemistry 45 (42) 19831 (2021)
https://doi.org/10.1039/D1NJ01145F

Homology Molecular Modeling - Perspectives and Applications

Jacob A. Bauer and Vladena Bauerová-Hlinková
Homology Molecular Modeling - Perspectives and Applications (2021)
https://doi.org/10.5772/intechopen.94139

Lattice elasticity, waves and temperature from an interaction potential

R O Ocaya
European Journal of Physics 42 (4) 045003 (2021)
https://doi.org/10.1088/1361-6404/abf05b

Machine Learning Force Fields

Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, et al.
Chemical Reviews 121 (16) 10142 (2021)
https://doi.org/10.1021/acs.chemrev.0c01111

The Design & Development of Novel Drugs and Vaccines

Hemant Arya and Tarun Kumar Bhatt
The Design & Development of Novel Drugs and Vaccines 65 (2021)
https://doi.org/10.1016/B978-0-12-821471-8.00005-2

From System Modeling to System Analysis: The Impact of Resolution Level and Resolution Distribution in the Computer-Aided Investigation of Biomolecules

Marco Giulini, Marta Rigoli, Giovanni Mattiotti, et al.
Frontiers in Molecular Biosciences 8 (2021)
https://doi.org/10.3389/fmolb.2021.676976

Quantifying the Local Structure of Nanocrystals, Glasses, and Interfaces Using TEM-Based Diffraction

Karen M. Ehrhardt, Rebecca C. Radomsky and Scott C. Warren
Chemistry of Materials 33 (23) 8990 (2021)
https://doi.org/10.1021/acs.chemmater.1c03017

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Neetu Jabalia, Atul Kumar, Vinit Kumar and Reshma Rani
Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design 245 (2021)
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Force fields and molecular dynamics simulations

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