#molecular_dynamics search results
Key Interacting Residues between RBD of #SARSCoV2 and ACE2 Receptor: Combination of #Molecular_Dynamics Simulation and Density Functional Calculation pubs.acs.org/doi/10.1021/ac… @rpodgornik #current_issue #compchem
#Free_energy calculations is an important capability of #molecular_dynamics simulations. Thanks to the #IASTwitterPoster3 for the chance to present my work "Free energy simulations of carbon nanotubes crossing immiscible solvents" @IntAdsSoc and @NCSR_Demokritos
Elastic Coefficients of β-HMX as Functions of Pressure and Temperature from Molecular Dynamics mdpi.com/2073-4352/10/1… #HMX #molecular_dynamics
This is a 20x faster version of my presentation at the Mach2021 conference today. The full presentation is available here: youtu.be/DkPizzJ6_Hk #materials #modeling #molecular_dynamics
We demonstrate two different #simulation methodologies, decoupling and umbrella, to yield the same free energy estimates for liquid phase exfoliation of graphenes #layered_materials #molecular_dynamics #mdpi #IJMS @MDPIOpenAccess @IJMS_MDPI
#Osmosis is the "Maxwell's demon" of #molecular_dynamics. The net movement of water molecules will increase their number on the right of the semi-permeable membrane just because some of the water there is "tied up" with the solute. ncbi.nlm.nih.gov/books/NBK55760…
Special Issue-Open for Submissions-Deadline 28 February 2021 Computational Modeling of Kinetics in Biological Systems mdpi.com/journal/life/s… Edited by Ron Elber @OdenInstitute keywords: #non_equilibrium #computer_simulations #molecular_dynamics #biomolecular_dynamics
Join us Tuesday as we welcome Professor Yu-Shan Lin from Tufts University "Structure Prediction of Cyclic Peptides via Molecular Dynamics and Machine Learning" #Cyclic_Peptides #Molecular_Dynamics #Machine_Learning #Drug_Development
🆕Special Issue : "Molecular Dynamics and Analysis of Intermolecular Interactions in Energetic Materials" ⏳Deadline for submissions: 15 June 2022 👉mdpi.com/journal/crysta… #molecular_interactions #solar_energy #molecular_dynamics #battery
This is a #molecular_dynamics simulation showing a carbon nanotube crossing an interface of cyclohexane and water. More to see at: mdpi.com/1478422 @Molecules_MDPI @GMX_TWEET #mdpimolecules
Read the Editor's choice paper in #MDPICrystals: "Fullerene in a Magnetic Field" by Alexandr Lun-Fu et al. 👉You can read it here: mdpi.com/2073-4352/12/4… #mathematical_modeling #molecular_dynamics #nanomaterials
The second paper of the special issue has been published online: "Study of the Lamellar and Micellar Phases of Pluronic F127: A #Molecular_Dynamics Approach"👇 mdpi.com/2227-9717/7/9/… Welcome to read it 🥳🥳🥳
MD-TASK: A suite of Python scripts that have been developed to analyze #molecular_dynamics trajectories. github.com/RUBi-ZA/MD-TASK
📢Special Issue "Modelling and Experiments Investigation of Crystalline Materials" ⏳Deadline for submissions: 29 February 2024 👥Guest Editor: Prof. Dr. Jianwei Wu and Dr. Pengyue Zhao 👉mdpi.com/journal/crysta… #crystalline_materials #modelling #molecular_dynamics
Explore the techniques for deriving, representing and manipulating the structures and reactions of molecules at 14th International Conference on Structural Biology 2018 #Molecular_Dynamics #Molecular_Modelling #Structural_Biology #Sequence_Analysis
👩🎓Learn #molecular_dynamics method, steps for a successful simulation and workflow, common practices, common mistakes using #NAMD #GROMACS #LAMMPS #CP2K. @GMX_TWEET @hecbiosim @CCP5UK @ccpbiosim @SciComp_STFC @HartreeCentre
📢Call for Submissions to the Special Issue: "Advances in Molecular Dynamics and Molecular Modeling" ✏️Guest edited by Dr. Franci Merzel 🔗brnw.ch/21wJDPM 💻#molecular_dynamics #multiscale_modeling #PrincipalComponentAnalysis #theoretical_chemistry
Topological Dynamics of a Radical Ion Pair: Experimental and Computational Assessment at the Relevant Nanosecond Timescale 👉mdpi.com/2624-8549/2/2/… #thermodynamics; #molecular_dynamics; #EPR
💥Just accepted💥in Int. J. Pharm. (sciencedirect.com/science/articl…), "Unravelling the interactions between small #molecules and liposomal bilayers via #molecular_dynamics and thermodynamic modelling", a joint experimental and computational effort led by @Justin_YTian at @pharmacyatQUB.
📢Special Issue "Molecular Dynamics Simulations and Modelling on Gels" ⏳Deadline for submissions: 30 June 2025 👥Guest Editor: Dr. Jingxuan Ding, Dr. Qing Huang and Dr. Tingzheng Hou 👉mdpi.com/journal/gels/s… #molecular_dynamics #microstructure #mechanical_properties
#OpenAccess #EditorChoice 📖 "Advances in Graphene-Based Materials for Metal Ion Sensing and Wastewater Treatment: A Review" 👉mdpi.com/2076-3298/12/2… #molecular_dynamics #wastewater_treatment #heavy_metal_pollutants #external_field #graphene_based_materia
👀 Did you read the #Featured #Article "Kanamycin and G-Quadruplexes: An Exploration of Binding Interactions" yet? It highlights the potential of kanamycin as a promising tool for influencing G4 dynamics 🧬 🔗 brnw.ch/21wRStH 📌 #molecular_dynamics #drug_repurposing
🤝 We are proud to be sponsoring "Texas Computational Chemistry Symposium" happening in Denton, Texas! 🗓️ 27-28 February 2025 📍 Texas Woman's University, Denton, Texas 🔗 brnw.ch/21wQNYa 📌 #computational_chemistry #machine_learning #molecular_dynamics #drug_design
📢Special Issue "Molecular Dynamics Simulations and Modelling on Gels" ⏳Deadline for submissions: 30 June 2025 👥Guest Editor: Dr. Jingxuan Ding, Dr. Qing Huang and Dr. Tingzheng Hou 👉mdpi.com/journal/gels/s… #molecular_dynamics #microstructure #mechanical_properties
💥Just accepted💥in Int. J. Pharm. (sciencedirect.com/science/articl…), "Unravelling the interactions between small #molecules and liposomal bilayers via #molecular_dynamics and thermodynamic modelling", a joint experimental and computational effort led by @Justin_YTian at @pharmacyatQUB.
📢Call for Submissions to the Special Issue: "Advances in Molecular Dynamics and Molecular Modeling" ✏️Guest edited by Dr. Franci Merzel 🔗brnw.ch/21wJDPM 💻#molecular_dynamics #multiscale_modeling #PrincipalComponentAnalysis #theoretical_chemistry
Solvent-Assisted Graphene Exfoliation from Graphite Using Umbrella Sampling Simulations | Langmuir pubs.acs.org/doi/10.1021/ac… My recent study employs steered #molecular_dynamics simulations to provide a straightforward conclusion: graphene exfoliates parallel to its plane.
pubs.acs.org
Solvent-Assisted Graphene Exfoliation from Graphite Using Umbrella Sampling Simulations
We employed molecular dynamics (MD) simulations coupled with umbrella sampling to explore the thermodynamics governing the exfoliation of a single graphene layer from a graphitic substrate in five...
Join us today as we welcome Professor Yu-Shan Lin from Tufts University "Structure Prediction of Cyclic Peptides via Molecular Dynamics and Machine Learning" #Cyclic_Peptides #Molecular_Dynamics #Machine_Learning #Drug_Development
Join us Tuesday as we welcome Professor Yu-Shan Lin from Tufts University "Structure Prediction of Cyclic Peptides via Molecular Dynamics and Machine Learning" #Cyclic_Peptides #Molecular_Dynamics #Machine_Learning #Drug_Development
📢Special Issue "Modelling and Experiments Investigation of Crystalline Materials" ⏳Deadline for submissions: 29 February 2024 👥Guest Editor: Prof. Dr. Jianwei Wu and Dr. Pengyue Zhao 👉mdpi.com/journal/crysta… #crystalline_materials #modelling #molecular_dynamics
Read the Editor's choice paper in #MDPICrystals: "Fullerene in a Magnetic Field" by Alexandr Lun-Fu et al. 👉You can read it here: mdpi.com/2073-4352/12/4… #mathematical_modeling #molecular_dynamics #nanomaterials
#Osmosis is the "Maxwell's demon" of #molecular_dynamics. The net movement of water molecules will increase their number on the right of the semi-permeable membrane just because some of the water there is "tied up" with the solute. ncbi.nlm.nih.gov/books/NBK55760…
New Publication in #Fluids 📌Read our newly published paper "Bulk Viscosity of Dilute Gases and Their Mixtures" 👔By Dr. Bhanuday Sharma et al. #bulk_viscosity #molecular_dynamics #dilute_gases 👇Read via lnkd.in/dmngCFFa
Looking for books recommendation on "introduction to biomolecular simulations" for undergraduate students, will highly appreciate thoughts of fellows teaching the similar courses in different universities. #molecular_dynamics #monte_carlo_simulations #AcademicTwitter
#Free_energy calculations is an important capability of #molecular_dynamics simulations. Thanks to the #IASTwitterPoster3 for the chance to present my work "Free energy simulations of carbon nanotubes crossing immiscible solvents" @IntAdsSoc and @NCSR_Demokritos
Classical #Molecular_Dynamics Simulations of Surface Modifications Triggered by a Femtosecond Laser Pulse by Vladimir Lipp and Beata Ziaja 👉mdpi.com/2673-3951/3/3/… #modeling #simulation
The first paper of my PhD project 👇 Using molecular dynamics simulations, we studied how the H-bonds affect the diffusion of water confined between graphene oxide layers. pubs.acs.org/doi/10.1021/ac… #DFT #molecular_dynamics #compchem #graphene_oxide
Read about the work by @moyassar_m on the role of interlayer H-bonds for the "Diffusion of Water Confined between Graphene Oxide Layers" pubs.acs.org/doi/10.1021/ac…
pubs.acs.org
Diffusion of Water Confined between Graphene Oxide Layers: Implications for Membrane Filtration
Among the carbon-based two-dimensional (2D) materials, graphene oxide (GO) has been attracting growing interest because of its ability to be utilized in the field of water remediation. Therefore, an...
Key Interacting Residues between RBD of #SARSCoV2 and ACE2 Receptor: Combination of #Molecular_Dynamics Simulation and Density Functional Calculation pubs.acs.org/doi/10.1021/ac… @rpodgornik #current_issue #compchem
Special Issue-Open for Submissions-Deadline 28 February 2021 Computational Modeling of Kinetics in Biological Systems mdpi.com/journal/life/s… Edited by Ron Elber @OdenInstitute keywords: #non_equilibrium #computer_simulations #molecular_dynamics #biomolecular_dynamics
Elastic Coefficients of β-HMX as Functions of Pressure and Temperature from Molecular Dynamics mdpi.com/2073-4352/10/1… #HMX #molecular_dynamics
📢Call for Submissions to the Special Issue: "Advances in Molecular Dynamics and Molecular Modeling" ✏️Guest edited by Dr. Franci Merzel 🔗brnw.ch/21wJDPM 💻#molecular_dynamics #multiscale_modeling #PrincipalComponentAnalysis #theoretical_chemistry
🆕Special Issue : "Molecular Dynamics and Analysis of Intermolecular Interactions in Energetic Materials" ⏳Deadline for submissions: 15 June 2022 👉mdpi.com/journal/crysta… #molecular_interactions #solar_energy #molecular_dynamics #battery
Read the Editor's choice paper in #MDPICrystals: "Fullerene in a Magnetic Field" by Alexandr Lun-Fu et al. 👉You can read it here: mdpi.com/2073-4352/12/4… #mathematical_modeling #molecular_dynamics #nanomaterials
We demonstrate two different #simulation methodologies, decoupling and umbrella, to yield the same free energy estimates for liquid phase exfoliation of graphenes #layered_materials #molecular_dynamics #mdpi #IJMS @MDPIOpenAccess @IJMS_MDPI
📢Special Issue "Modelling and Experiments Investigation of Crystalline Materials" ⏳Deadline for submissions: 29 February 2024 👥Guest Editor: Prof. Dr. Jianwei Wu and Dr. Pengyue Zhao 👉mdpi.com/journal/crysta… #crystalline_materials #modelling #molecular_dynamics
#Free_energy calculations is an important capability of #molecular_dynamics simulations. Thanks to the #IASTwitterPoster3 for the chance to present my work "Free energy simulations of carbon nanotubes crossing immiscible solvents" @IntAdsSoc and @NCSR_Demokritos
Topological Dynamics of a Radical Ion Pair: Experimental and Computational Assessment at the Relevant Nanosecond Timescale 👉mdpi.com/2624-8549/2/2/… #thermodynamics; #molecular_dynamics; #EPR
A Conservative Replacement in the Transmembrane Domain of SARS-CoV-2 ORF7a as a Putative Risk Factor in COVID-19 mdpi.com/1391114 #mdpibiology via @Biology_MDPI @USVro #molecular_dynamics #ORF7a #protein_modeling #RMSF #viral_mutation
👩🎓Learn #molecular_dynamics method, steps for a successful simulation and workflow, common practices, common mistakes using #NAMD #GROMACS #LAMMPS #CP2K. @GMX_TWEET @hecbiosim @CCP5UK @ccpbiosim @SciComp_STFC @HartreeCentre
🤝 We are proud to be sponsoring "Texas Computational Chemistry Symposium" happening in Denton, Texas! 🗓️ 27-28 February 2025 📍 Texas Woman's University, Denton, Texas 🔗 brnw.ch/21wQNYa 📌 #computational_chemistry #machine_learning #molecular_dynamics #drug_design
👀 Did you read the #Featured #Article "Kanamycin and G-Quadruplexes: An Exploration of Binding Interactions" yet? It highlights the potential of kanamycin as a promising tool for influencing G4 dynamics 🧬 🔗 brnw.ch/21wRStH 📌 #molecular_dynamics #drug_repurposing
The second paper of the special issue has been published online: "Study of the Lamellar and Micellar Phases of Pluronic F127: A #Molecular_Dynamics Approach"👇 mdpi.com/2227-9717/7/9/… Welcome to read it 🥳🥳🥳
#Osmosis is the "Maxwell's demon" of #molecular_dynamics. The net movement of water molecules will increase their number on the right of the semi-permeable membrane just because some of the water there is "tied up" with the solute. ncbi.nlm.nih.gov/books/NBK55760…
Explore wide range if knowledge on science at 14th International Conference on Structural Biology 2018. #Structural_Biology #Structural_Biology_Databases #Molecular_Dynamics #Frontiers_in_Structural_Biology
Join us Tuesday as we welcome Professor Yu-Shan Lin from Tufts University "Structure Prediction of Cyclic Peptides via Molecular Dynamics and Machine Learning" #Cyclic_Peptides #Molecular_Dynamics #Machine_Learning #Drug_Development
New Publication in #Fluids 📌Read our newly published paper "Bulk Viscosity of Dilute Gases and Their Mixtures" 👔By Dr. Bhanuday Sharma et al. #bulk_viscosity #molecular_dynamics #dilute_gases 👇Read via lnkd.in/dmngCFFa
MD-TASK: A suite of Python scripts that have been developed to analyze #molecular_dynamics trajectories. github.com/RUBi-ZA/MD-TASK
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