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Desikan, R and Behera, A and Maiti, PK and Ayappa, KG (2021) Using multiscale molecular dynamics simulations to obtain insights into pore forming toxin mechanisms. [Book Chapter]
Singh, R and Kansara, K and Yadav, P and Mandal, S and Varshney, R and Gupta, S and Kumar, A and Maiti, PK and Bhatia, D (2024) DNA tetrahedral nanocages as a promising nanocarrier for dopamine delivery in neurological disorders. In: Nanoscale, 16 (32). pp. 15158-15169.
Basu, S and Mandal, S and Maiti, PK (2024) Permeability of TB drugs through the mycolic acid monolayer: a tale of two force fields. In: Physical Chemistry Chemical Physics, 26 (32). 21429 -21440.
Ramachandran, R and Hazarika, A and Gupta, S and Nag, S and Meka, JK and Thakur, TS and Yashonath, S and Vishwakarma, G and Chou, S-L and Wu, Y-J and Janardhan, P and Rajasekhar, BN and Bhardwaj, A and Mason, NJ and Sivaraman, B and Maiti, PK (2024) Amorphous 1-propanol interstellar ice beyond its melting point. In: Monthly Notices of the Royal Astronomical Society, 530 (1). pp. 1027-1034.
Chattopadhyay, J and Mandal, J and Maiti, PK (2024) Stability of the chiral crystal phase and breakdown of the cholesteric phase in mixtures of active-passive chiral rods. In: Soft Matter, 20 (11). pp. 2464-2473.
Maity, T and Balachandran, AK and Krishnamurthy, LP and Nagar, KL and Upadhyayula, RS and Sengupta, S and Maiti, PK (2024) Data-Driven Approaches to Predict Dendrimer Cytotoxicity. In: ACS Omega, 9 (23).
Mandal, S and Ganesh, KN and Maiti, PK (2024) Dynamics of terminal fraying-peeling and hydrogen bonds dictates the sequential vs. cooperative melting pathways of nanoscale DNA and PNA triplexes. In: Nanoscale .
Ghosh, R and Singh, B and Basu, S and Mondal, A and Maiti, PK and De, M (2024) Reversing the Trend: Deciphering Self-Assembly of Unconventional Amphiphiles Having Both Alkyl-Chain and PEG. In: ChemPlusChem .
Dasgupta, S and Arun, KS and Ayappa, KG and Maiti, PK (2023) Trajectory-Extending Kinetic Monte Carlo Simulations to Evaluate Pure and Gas Mixture Diffusivities through a Dense Polymeric Membrane. In: Journal of Physical Chemistry B, 127 (45). pp. 9841-9849.
Venkatareddy, N and Mandal, J and Maiti, PK (2023) Effect of confinement and topology: 2-TIPS vs. MIPS. In: Soft Matter, 19 (44). pp. 8561-8576.
Hingies Monisha, J and Velachi, V and Maiti, PK (2023) Gold nanoparticles aggregation on graphene using Reactive force field: A molecular dynamic study. In: Journal of Chemical Physics, 159 (15).
Chattopadhyay, J and Lin, S-T and Maiti, PK (2023) Entropy of different phases formed by soft rods. In: Journal of Chemical Physics, 159 (5).
Nag, S and Majumdar, J and Sivaraman, B and Yashonath, S and Maiti, PK (2023) Influence of the substrate on the density and infrared spectra of the adsorbed methanol ice of different thicknesses using molecular dynamics simulation. In: Monthly Notices of the Royal Astronomical Society, 522 (3). pp. 3656-3664.
Bag, K and Pal, AK and Basu, S and Singla, M and Sarkar, B and Chatterji, D and Maiti, PK and Ghosh, A and Jayaraman, N (2023) C-4-Modified Isotetrones Prevent Biofilm Growth and Persister Cell Resuscitation in Mycobacterium smegmatis. In: ACS Omega, 8 (23). pp. 20513-20523.
Kumar, H and Bera, S and Dasgupta, S and Sood, AK and Dasgupta, C and Maiti, PK (2023) Dipole alignment of water molecules flowing through a carbon nanotube. In: Physical Review B, 107 (16).
Venkatareddy, N and Lin, S-T and Maiti, PK (2023) Phase behavior of active and passive dumbbells. In: Physical Review E, 107 (3).
Naskar, S and Bhatia, D and Lin, S-T and Maiti, PK (2023) Mechanistic insight into the structure, thermodynamics and dynamics of equilibrium gels of multi-armed DNA nanostars. In: Physical Chemistry Chemical Physics .
Chattopadhyay, J and Ramaswamy, S and Dasgupta, C and Maiti, PK (2023) Two-temperature activity induces liquid-crystal phases inaccessible in equilibrium. In: Physical Review E, 107 (2).
Majumdar, J and Dasgupta, S and Mandal, S and Moid, M and Jain, M and Maiti, PK (2023) Does twist angle affect the properties of water confined inside twisted bilayer graphene? In: Journal of Chemical Physics, 158 (3).
Chhetri, KB and Jang, YH and Lansac, Y and Maiti, PK (2023) DNA groove preference shift upon phosphorylation of a protamine-like cationic peptide. In: Physical Chemistry Chemical Physics .
Dasgupta, S and Rajasekaran, M and Roy, PK and Thakkar, FM and Pathak, AD and Ayappa, KG and Maiti, PK (2022) Influence of chain length on structural properties of carbon molecular sieving membranes and their effects on CO2, CH4 and N2 adsorption: A molecular simulation study. In: Journal of Membrane Science, 664 .
Rajendra, D and Mandal, J and Hatwalne, Y and Maiti, PK (2022) Packing and emergence of the ordering of rods in a spherical monolayer. In: Soft Matter, 19 (1). pp. 137-146.
Basu, I and Gorai, B and Chandran, T and Maiti, PK and Hussain, T (2022) Selection of start codon during mRNA scanning in eukaryotic translation initiation. In: Communications Biology, 5 (1).
Maity, T and Gosika, M and Pascal, TA and Maiti, PK (2022) Molecular Insights into the Physics of Poly(amidoamine)-Dendrimer-Based Supercapacitors. In: Physical Review Applied, 18 (5).
Basu, S and Basu, B and Maiti, PK (2022) A computational study on strontium ion modified hydroxyapatite-fibronectin interactions. In: Physical Chemistry Chemical Physics, 24 (45). pp. 27989-28002.
Chhetri, KB and Jang, YH and Lansac, Y and Maiti, PK (2022) Effect of phosphorylation of protamine-like cationic peptide on the binding affinity to DNA. In: Biophysical Journal .
Song, W and Park, J and Dasgupta, S and Yao, C and Maroli, N and Behera, H and Yin, X and Acharya, DP and Zhang, X and Doherty, CM and Maiti, PK and Freeman, BD and Kumar, M (2022) Scalable Pillar[5]arene-Integrated Poly(arylate-amide) Molecular Sieve Membranes to Separate Light Gases. In: Chemistry of Materials, 34 (14). pp. 6559-6567.
Aggarwal, A and Naskar, S and Maiti, PK (2022) Molecular Rectifiers with a Very High Rectification Ratio Enabled by Oxidative Damage in Double-Stranded DNA. In: Journal of Physical Chemistry B, 126 (25). pp. 4636-4646.
Chhetri, KB and Dasgupta, C and Maiti, PK (2022) Diameter Dependent Melting and Softening of dsDNA Under Cylindrical Confinement. In: Frontiers in Chemistry, 10 .
Pandit, S and Maroli, N and Naskar, S and Khatri, B and Maiti, PK and De, M (2022) Graphene oxide as a dual template for induced helicity of peptides. In: Nanoscale, 14 (21). pp. 7881-7890.
Mandal, S and Maity, I and Das, A and Jain, M and Maiti, PK (2022) Tunable lattice thermal conductivity of twisted bilayer MoS2. In: Physical Chemistry Chemical Physics, 22 . pp. 13860-13868.
Chhetri, KB and Sharma, A and Naskar, S and Maiti, PK (2022) Nanoscale structures and mechanics of peptide nucleic acids. In: Nanoscale .
Naskar, S and Sahoo, AK and Moid, M and Maiti, PK (2022) Ultra-high permeable phenine nanotube membranes for water desalination. In: Physical Chemistry Chemical Physics, 24 . pp. 11196-11205.
Chhetri, KB and Naskar, S and Maiti, PK (2022) Probing the microscopic structure and flexibility of oxidized DNA by molecular simulations. In: Indian Journal of Physics .
Moid, M and Finkelstein, Y and Moreh, R and Maiti, PK (2022) Anisotropy of the Proton Kinetic Energy as a Tool for Capturing Structural Transition in Water Confined in a Graphene Nanoslit Pore. In: Journal of Physical Chemistry Letters . pp. 455-461.
Sahoo, AK and Schreiber, F and Netz, RR and Maiti, PK (2022) Role of entropy in determining the phase behavior of protein solutions induced by multivalent ions. In: Soft Matter, 18 (3). pp. 592-601.
Nandi, UK and Patel, P and Moid, M and Nandi, MK and Sengupta, S and Karmakar, S and Maiti, PK and Dasgupta, C and Maitra Bhattacharyya, S (2022) Thermodynamics and its correlation with dynamics in a mean-field model and pinned systems: A comparative study using two different methods of entropy calculation. In: Journal of Chemical Physics, 156 (1).
Aggarwal, A and Naskar, S and Maroli, N and Gorai, B and Dixit, NM and Maiti, PK (2021) Mechanistic insights into the effects of key mutations on SARS-CoV-2 RBD-ACE2 binding. In: Physical Chemistry Chemical Physics, 23 (46). pp. 26451-26458.
Walia, S and Morya, V and Gangrade, A and Naskar, S and Guduru Teja, A and Dalvi, S and Maiti, PK and Ghoroi, C and Bhatia, D (2021) Designer DNA Hydrogels Stimulate 3D Cell Invasion by Enhanced Receptor Expression and Membrane Endocytosis. In: ACS Biomaterials Science and Engineering, 07 (12). pp. 5933-5942.
Gorai, B and Sahoo, AK and Srivastava, A and Dixit, NM and Maiti, PK (2021) Concerted interactions between multiple gp41 trimers and the target cell lipidome may be required for HIV-1 entry. In: Journal of Chemical Information and Modeling . (In Press)
Nag, S and Maiti, PK and Yashonath, S (2021) Separating a linear C5hydrocarbon from a branched C6hydrocarbon:: N-pentane from 2,2-dimethyl butane using levitation and blow torch effects. In: Physical Chemistry Chemical Physics, 23 (33). pp. 18102-18111.
Mukherjee, A and De Izarra, A and Degrouard, J and Olive, E and Maiti, PK and Jang, YH and Lansac, Y (2021) Protamine-Controlled Reversible DNA Packaging: A Molecular Glue. In: ACS Nano .
Nag, S and Ananthakrishna, G and Maiti, PK and Subramanian, Y (2021) High purity separation of n-pentane from neopentane using a nano-crystal of zeolite Y. In: Journal of Chemical Physics, 155 (1).
Yamini, G and Kanchi, S and Kalu, N and Momben Abolfath, S and Leppla, SH and Ayappa, KG and Maiti, PK and Nestorovich, EM (2021) Hydrophobic Gating and 1/f Noise of the Anthrax Toxin Channel. In: The journal of physical chemistry. B, 125 (21). pp. 5466-5478.
Majumdar, J and Moid, M and Dasgupta, C and Maiti, PK (2021) Dielectric Profile and Electromelting of a Monolayer of Water Confined in Graphene Slit Pore. In: Journal of Physical Chemistry B, 125 (24). pp. 6670-6680.
Moid, M and Sastry, S and Dasgupta, C and Pascal, TA and Maiti, PK (2021) Dimensionality dependence of the Kauzmann temperature: A case study using bulk and confined water. In: Journal of Chemical Physics, 154 (16).
Kunalan, S and Dey, K and Roy, PK and Velachi, V and Maiti, PK and Palanivelu, K and Jayaraman, N (2021) Efficient facilitated transport PETIM dendrimer-PVA-PEG/PTFE composite flat-bed membranes for selective removal of CO2. In: Journal of Membrane Science, 622 .
Aggarwal, A and Sahoo, AK and Bag, S and Kaliginedi, V and Jain, M and Maiti, PK (2021) Fine-tuning the DNA conductance by intercalation of drug molecules. In: Physical Review E, 103 (3).
Maity, I and Maiti, PK and Krishnamurthy, HR and Jain, M (2021) Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers. In: Physical Review B, 103 (12).
Balasubramanian, R and Pal, S and Rao, A and Naik, A and Chakraborty, B and Maiti, PK and Varma, MM (2021) DNA Translocation through Vertically Stacked 2D Layers of Graphene and Hexagonal Boron Nitride Heterostructure Nanopore. In: ACS Applied Bio Materials, 4 (1). pp. 451-461.
Basu, S and Gorai, B and Basu, B and Maiti, PK (2021) Electric Field-Mediated Fibronectin-Hydroxyapatite Interaction: A Molecular Insight. In: Journal of Physical Chemistry B, 125 (1). pp. 3-16. (In Press)
Chattopadhyay, J and Pannir-Sivajothi, S and Varma, K and Ramaswamy, S and Dasgupta, C and Maiti, PK (2021) Heating leads to liquid-crystal and crystalline order in a two-temperature active fluid of rods. In: Physical Review E, 104 (5).
Maiti, PK and Basu, I (2021) Insight into the mechanism of carrier-mediated delivery of siRNA in the cell membrane using MD simulation. In: Langmuir . (In Press)
Aggarwal, A and Vinayak, V and Bag, S and Bhattacharyya, C and Waghmare, UV and Maiti, PK (2021) Predicting the DNA Conductance Using a Deep Feedforward Neural Network Model. In: Journal of Chemical Information and Modeling, 61 . pp. 106-114.
Aggarwal, A and Kaliginedi, V and Maiti, PK (2021) Quantum Circuit Rules for Molecular Electronic Systems: Where Are We Headed Based on the Current Understanding of Quantum Interference, Thermoelectric, and Molecular Spintronics Phenomena? In: Nano Letters .
Maity, I and Maiti, PK and Krishnamurthy, HR and Jain, M (2021) Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers. In: Physical Review B, 103 (12).
Saurabh, S and Jang, YH and Lansac, Y and Maiti, PK (2020) Orientation Dependence of Inter-NCP Interaction: Insights into the Behavior of Liquid Crystal Phase and Chromatin Fiber Organization. In: Journal of Physical Chemistry B, 124 (2). pp. 314-323.
Kumar Basak, U and Roobala, C and Basu, JK and Maiti, PK (2020) Size-dependent interaction of hydrophilic/hydrophobic ligand functionalized cationic and anionic nanoparticles with lipid bilayers. In: Journal of Physics Condensed Matter, 32 (10).
Aggarwal, A and Naskar, S and Sahoo, AK and Mogurampelly, S and Garai, A and Maiti, PK (2020) What do we know about DNA mechanics so far? In: Current Opinion in Structural Biology, 64 . pp. 42-50.
Aggarwal, A and Bag, S and Venkatramani, R and Jain, M and Maiti, PK (2020) Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism. In: Nanoscale, 12 (36). pp. 18750-18760.
Bag, S and Aggarwal, A and Maiti, PK (2020) Machine Learning Prediction of Electronic Coupling between the Guanine Bases of DNA. In: Journal of Physical Chemistry A, 124 (38). pp. 7658-7664.
Bag, S and Biswas, T and Jain, M and Maiti, PK (2020) Anisotropic Charge Transport in Nanoscale DNA Wire. In: Journal of Physical Chemistry C, 124 (31). pp. 16763-16772.
Gosika, M and Velachi, V and Cordeiro, MNDS and Maiti, PK (2020) Covalent Functionalization of Graphene with PAMAM Dendrimer and Its Implications on Graphene's Dispersion and Cytotoxicity. In: ACS Applied Polymer Materials, 2 (8). pp. 3587-3600.
Nag, S and Ananthakrishna, G and Maiti, PK and Yashonath, S (2020) Separating Hydrocarbon Mixtures by Driving the Components in Opposite Directions: High Degree of Separation Factor and Energy Efficiency. In: Physical Review Letters, 124 (25).
Gosika, M and Mandal, T and Maiti, PK (2020) Modulating Interdendrimer Interactions through Surface Adsorption. In: Langmuir, 36 (20). pp. 5492-5501.
Maity, I and Naik, MH and Maiti, PK and Krishnamurthy, HR and Jain, M (2020) Phonons in twisted transition-metal dichalcogenide bilayers: Ultrasoft phasons and a transition from a superlubric to a pinned phase. In: Physical Review Research, 2 (1).
Desikan, R and Maiti, PK and Ayappa, KG (2020) Predicting interfacial hot-spot residues that stabilize protein-protein interfaces in oligomeric membrane-toxin pores through hydrogen bonds and salt bridges. In: Journal of Biomolecular Structure and Dynamics .
Naskar, S and Saurabh, S and Jang, YH and Lansac, Y and Maiti, PK (2020) Liquid crystal ordering of nucleic acids. In: Soft Matter, 16 (3). pp. 634-641.
Roy, PK and Kumar, K and Thakkar, FM and Pathak, AD and Ayappa, KG and Maiti, PK (2020) Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations. In: Journal of Membrane Science, 613 .
Moid, M and Finkelstein, Y and Moreh, R and Maiti, PK (2020) Microscopic Study of Proton Kinetic Energy Anomaly for Nanoconfined Water. In: Journal of Physical Chemistry B, 124 (1). pp. 190-198.
Saha, S and Gadagkar, V and Maiti, PK and Muthu, DVS and Golberg, D and Tang, C and Zhi, C and Bando, Y and Sood, AK (2007) Irreversible pressure-induced transformation of boron nitride nanotubes. In: Journal of Nanoscience and Nanotechnology, 7 (6). pp. 1810-1814.
Dasgupta, S and Amal, RS and Maiti, PK (2025) Unifying mixed gas adsorption in molecular sieve membranes and MOFs using machine learning. [Preprint]
