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70/ A. Chuard, K. Nasarajah, K. Danazumi, K. Reiners, F. Zhang, L. Levintov, M. Lubos, L. Zakova, R. Ruggera, S. McMenamin, H. Vashisth, J. Jiracek, R.
Dimarchi, and E. Altindis, "Viral insulin/IGF-like peptides inhibit IGF-1 receptor signaling to enhance viral replication," Cell Reports 44:116149 (2025)
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69/ S. V. Nguyen, R. P. Planalp, and H. Vashisth, "Role of sequence length and functionalization in interactions of bioconjugated peptides with mitomembranes,"
Biointerphases 20:011006 (2025) PDF Featured on Journal Cover
68/ L. Levintov, B. Gorai, and H. Vashisth, "Spontaneous dimerization and distinct packing modes of transmembrane domains in receptor tyrosine kinases,"
Biochemistry 63:2692-2703 (2024) PDF
67/ R. A. M. Kalapurakal, P. K. Jha, and H. Vashisth, "Theory and simulations of light-induced self-assembly in colloids with quantum chemistry derived
empirical potentials," Soft Matter 20:7367-7378 (2024) PDF Featured on Journal Cover
66/ S. S. Balsam, F. Zhong, N. Pence, L. Levintov, D. Andhare, J. H. Hammond, M. J. Ragusa, H. Vashisth, D. A. Hogan, and E. V. Pletneva, "A conserved C-
terminal tail is responsible for membrane localization and function of Pseudomonas aeruginosa hemerythrin," Biochemistry 63:1795 (2024) PDF
65/ J. Verma and H. Vashisth, "Structural models for a series of allosteric inhibitors of IGF1R kinase," Int. J. Mol. Sci. 25:5368 (2024) PDF
64/ L. Levintov and H. Vashisth, "Adenine methylation enhances the conformational flexibility of an RNA hairpin tetraloop," J. Phys. Chem. B
"Charles L. Brooks III Festschrift" 128:3157-3166 (2024) PDF
63/ J. Verma and H. Vashisth, "Molecular basis for differential recognition of an allosteric inhibitor by receptor tyrosine kinases," Proteins 92:905-922 (2024)
PDF Featured on Journal Cover
62/ A. Kumar and H. Vashisth, "Quantitative assessment of energetic contributions of residues in a SARS-CoV-2 viral-enzyme/nanobody interface,"
J. Chem. Inf. Model. 64:2068-2076 (2024) PDF
61/ S. V. Nguyen, L. Levintov, R. P. Planalp, and H. Vashisth, "Interactions and transport of a bioconjugated peptide targeting the mitomembrane,"
Bioconjugate Chem. 35:371-380 (2024) PDF
60/ B. C. Rocha and H. Vashisth, "Porous self-assemblies mediated by dumbbell particles as cross-linking agents," J. Chem. Theory Comput. 20:1590-1599
(2024) PDF
59/ R. A. M. Kalapurakal, B. C. Rocha, and H. Vashisth, "Self-assembly in an experimentally realistic model of lobed patchy colloids," ACS App. Bio Mater.
7:535-542 (2024) PDF
58/ L. Levintov and H. Vashisth, "Structural and computational studies of HIV-1 RNA," RNA Biol. 21:1-32 (2024) PDF
57/ A. Kumar and H. Vashisth, "Mechanism of ligand discrimination by the NMT1 riboswitch," J. Chem. Inf. Model. 63:4864-4874 (2023) PDF
56/ S. Tripathi, R. H. Cote, and H. Vashisth, "Coupling of conformational dynamics and inhibitor binding in the phosphodiesterase-5 family," Protein Sci.
32:e4720 (2023) PDF Featured on Journal Cover
55/ S. Pal, A. Kumar, and H. Vashisth, "Role of dynamics and mutations in interactions of a zinc finger antiviral protein with CG-rich viral RNA," J. Chem. Inf.
Model. 63:1002-1011 (2023) PDF
54/ B. Gorai and H. Vashisth, "Structural models of viral insulin-like peptides and their analogs," Proteins 91:62-73 (2023) PDF
53/ R. Stolz, A. Kolln, B. Rocha, A. Brinks, A. Eagleton, L. Mendecki, H. Vashisth, and K. Mirica, "Epitaxial self-assembly of interfaces of 2D metal–organic
frameworks for electroanalytical detection of neurotransmitters," ACS Nano 16:13869-13883 (2022) PDF
52/ A. Kumar and H. Vashisth, "Role of mutations in differential recognition of viral RNA molecules by peptides," J. Chem. Inf. Model. 62:3381-3390 (2022)
PDF
51/ A. Srivastava, B. C. Rocha, and H. Vashisth,"Self-assembly in mixtures of charged lobed particles," Front. Phys. 10:936385 (2022) PDF
50/ J. Andrzejczyk, K. Jovic, L. M. Brown, V. G. Pascetta, K. Varga, and H. Vashisth, "Molecular interactions and inhibition of the SARS-CoV-2 main protease by
a thiadiazolidinone derivative," Proteins 90:1896-1907 (2022) PDF Featured on Journal Cover
49/ B. Gorai and H. Vashisth, "Progress in simulation studies of insulin structure and function," Front. Endocrinol. 13:908724 (2022) PDF
48/ B. Gorai and H. Vashisth, "Structures and interactions of insulin-like peptides from cone snail venom," Proteins 90:680-690 (2022) PDF
Featured on Journal Cover
47/ A. Kumar and H. Vashisth,"Conformational dynamics and energetics of viral RNA recognition by lab-evolved proteins ," Phys. Chem. Chem. Phys.
23:24773-24779 (2021) PDF
46/ L. Levintov and H. Vashisth, "Role of salt-bridging interactions in recognition of viral RNA by arginine-rich peptides," Biophys. J. 120:5060-5073 (2021)
PDF Featured on Journal Cover
45/ D. R. Barden and H. Vashisth,"Water dynamics in a peptide-appended pillar[5]arene artificial channel in lipid and biomimetic membranes," Front. Chem.
9:753635 (2021) PDF
44/ S. Paul and H. Vashisth, "Self-assembly of porous structures from a binary mixture of lobed patchy particles," Front. Phys. 9:767623 (2021) PDF
43/ B. Gorai, B. C. Rocha, and H. Vashisth, "Design of functionalized lobed particles for porous self-assemblies," JOM 73:2413-2422 (2021) PDF
42/ H. Feroz, B. Ferlez, H. Oh, H. Mohammadiarani, T. Ren, C. S. Baker, J. P. Gajewski, D. J. Lugar, S. B. Gaudana, P. Butler, J. Hühn, M. Lamping, W. J. Parak,
M. R. Blatt, C. A. Kerfeld, N. Smirnoff, H. Vashisth, J. H. Golbeck, and M. Kumar, "Liposome-based measurement of light-driven chloride transport kinetics
of halorhodopsin," BBA-Biomembranes 1863:183637 (2021) PDF
41/ L. Levintov and H. Vashisth, "Role of conformational heterogeneity in ligand recognition by viral RNA molecules," Phys. Chem. Chem. Phys. 23:11211-
11223 (2021) PDF Featured on Journal Cover
40/ B. C. Rocha, S. Paul, and H. Vashisth, "Enhanced porosity in self-assembled morphologies mediated by charged lobes on patchy particles," J. Phys. Chem.
B "Carol K. Hall Festschrift" 125:3208-3215 (2021) PDF
39/ L. Levintov, S. Paul, and H. Vashisth, "Reaction coordinate and thermodynamics of base flipping in RNA," J. Chem. Theory Comput. 17:1914-1921 (2021)
PDF
38/ Y. Liu and H. Vashisth,"Allosteric pathways originating at cysteine residues in regulators of G-protein signaling proteins, " Biophys. J. 120:517-526 (2021)
PDF
37/ R. Gupta, Y. Liu, H. Wang, C. T. Nordyke, R. Z. Puterbaugh, K. Varga, F. Chu, H. Ke, H. Vashisth, and R. H. Cote, "Structural analysis of the regulatory GAF
domains of cGMP phosphodiesterase elucidates the allosteric communication pathway," J. Mol. Biol. 432:5765-5783 (2020) PDF
36/ S. Paul and H. Vashisth, "Self-assembly behavior of experimentally realizable lobed patchy particles," Soft Matter 16:8101-8107 (2020) PDF
35/ B. C. Rocha, S. Paul, and H. Vashisth, "Role of entropy in colloidal self-assembly," Entropy 22:877 (2020) PDF
34/ L. Levintov and H. Vashisth, "Ligand recognition in viral RNA necessitates rare conformational transitions," J. Phys. Chem. Lett. 11:5426-5432 (2020)
PDF
33/ S. Tannir, L. Levintov, M. A. Townley, B. M. Leonard, J. Kubelka, H. Vashisth, K. Varga, M. Balaz, "Functional nanoassemblies with mirror-image
chiroptical properties templated by a single homochiral DNA strand," Chem. Mater. 32:2272-2281 (2020) PDF
32/ S. Paul and H. Vashisth, "Self-assembly of lobed particles into amorphous and crystalline porous structures," Soft Matter 16:1142-1147 (2020) PDF
Featured on Journal Cover
31/ V. S. Shaw, M. Mohammadi, J. A. Quinn, H. Vashisth, and R. R. Neubig, "An interhelical salt bridge controls flexibility and inhibitor potency for
regulators of G-protein signaling (RGS) proteins 4, 8, and 19," Mol. Pharmacol. 96:683-691 (2019) PDF
30/ Y. Liu and H. Vashisth,"Conformational dynamics and interfacial interactions of peptide-appended Pillar[5]arene water channels in biomimetic
membranes," Phys. Chem. Chem. Phys. 21:22711-22721 (2019) PDF Featured on Journal Cover
29/ S. Paul, N. N. Nair, and H. Vashisth, "Phase space and collective variable based simulation methods for studies of rare events," Mol. Sim. 45:1273-1284
(2019) PDF
28/ K. D. Schuster, M. Mohammadi, K. B. Cahill, S. L. Matte, A. D. Maillet, H. Vashisth, and R. H. Cote, "Pharmacological and molecular dynamics analyses of
differences in inhibitor binding to human and nematode PDE4: implications for management of parasitic nematodes," PLoS ONE 14: e0214554 (2019) PDF
27/ M. Mohammadi, H. Mohammadiarani, V. Shaw, R. R. Neubig, and H. Vashisth,"Interplay of cysteine exposure and global protein dynamics in small-
molecule recognition by a regulator of G-protein signaling protein," Proteins 87:146-156 (2019) PDF Featured on Journal Cover
26/ Y. Liu, M. Mohammadi, and H. Vashisth, "Diffusion network of CO in FeFe-hydrogenase," J. Chem. Phys. 149:204108 (2018) PDF
25/ H. Mohammadiarani, V. Shaw, R. R. Neubig, and H. Vashisth, "Interpreting hydrogen-deuterium exchange events in proteins using atomistic simulations:
case studies on regulators of G-protein signaling proteins," J. Phys. Chem. B 122:9314-9323 (2018) PDF
24/ Y. Shen, W. Song, D. R. Barden, T. Ren, C. Lang, H. Feroz, C. Henderson, P. Saboe, D. Tsai, H. Wang, PJ Butler, G. Bazan, W. Phillip, R. Hickey, P. Cremer,
H. Vashisth, and M. Kumar, "Achieving high permeability and enhanced selectivity for Angstrom-scale separations using artificial water channel
membranes," Nat. Commun. 9:2294 (2018) PDF
23/ D. R. Barden and H. Vashisth, "Parameterization and atomistic simulations of biomimetic membranes," Faraday Discuss. 209:161-178 (2018) PDF
22/ Baaden et al., "Structure and function of natural proteins for water transport: general discussion," Faraday Discuss. 209:83-95 (2018).
21/ Baaden et al., "Biomimetic water channels: general discussion," Faraday Discuss. 209:205-229 (2018).
20/ Baaden et al., "The modelling and enhancement of water hydrodynamics: general discussion," Faraday Discuss. 209:273-285 (2018).
19/ Baaden et al., "Applications to water transport systems: general discussion," Faraday Discuss. 209:389-414 (2018).
18/ V. Shaw, H. Mohammadiarani, H. Vashisth, and R. R. Neubig, "Differential protein dynamics of regulators of G-protein signaling: Role in specificity of
small-molecule inhibitors," J. Am. Chem. Soc. 140:3454-3460 (2018) PDF
17/ M. Mohammadi and H. Vashisth, "Pathways and thermodynamics of oxygen diffusion in [FeFe]-Hydrogenase," J. Phys. Chem. B 121:10007-10017
(2017) PDF
16/ A. Dickson, P. Tiwary, and H. Vashisth, "Kinetics of ligand binding through advanced computational approaches," Curr. Top. Med. Chem. 17:2626-2641
(2017) PDF
15/ H. Mohammadiarani and H. Vashisth, "Insulin mimetic peptide S371 folds into a helical structure," J. Comput. Chem. 38:1158-1166 (2017) PDF
14/ H. Mohammadiarani and H. Vashisth, "All-atom structural models of the transmembrane domains of insulin and type 1 insulin-like growth factor
receptors," Front. Endocrinol. 7:68 (2016) PDF
13/ H. Vashisth, "Theoretical and computational studies of peptides and receptors of the insulin family," Membranes 5:48-83 (2015) PDF
12/ H. Vashisth, "Flexibility in the insulin receptor ectodomain enables docking of insulin in crystallographic conformation observed in hormone-bound
microreceptor,"Membranes 4:730-746 (2014) PDF
11/ H. Vashisth, G. Skiniotis, and C. L. Brooks III, "Collective variable approaches for single molecule flexible fitting and enhanced sampling," Chem. Rev.
114:3353-3365 (2014) PDF
10/ H. Vashisth, A. J. Storaska, R. R. Neubig, and C. L. Brooks III, "Conformational dynamics of a regulator of G-protein signaling protein reveals a
mechanism of allosteric inhibition by a small molecule," ACS Chem. Biol. 8:2778-2784 (2013) PDF
9/ H. Vashisth and C. F. Abrams, "All-atom structural models of insulin binding to the insulin receptor in the presence of a tandem hormone-binding
element," Proteins 81:1017-1030 (2013) PDF Featured on Journal Cover
8/ H. Vashisth, G. Skiniotis, and C. L. Brooks III, "Enhanced sampling and overfitting analyses in structural refinement of nucleic acids into electron
microscopy maps," J. Phys. Chem. B 117:3738-3746 (2013) PDF
7/ H. Vashisth and C. L. Brooks III, "Conformational sampling of maltose-transporter components in Cartesian collective variables is governed by the
low-frequency normal modes," J. Phys. Chem. Lett. 3:3379-3384 (2012) PDF
6/ H. Vashisth, G. Skiniotis, and C. L. Brooks III, "Using enhanced sampling and structural restraints to refine atomic structures into low-resolution
electron microscopy maps," Structure 20:1453-1462 (2012) PDF
5/ H. Vashisth, L. Maragliano, and C. F. Abrams, "DFG-flip in the insulin receptor kinase is facilitated by a helical intermediate state of the activation loop,"
Biophys. J. 102:1979-1987 (2012) PDF
4/ B. S. Strunk, C. R. Loucks, M. Su, H. Vashisth, S. Cheng, J. Schilling, C. L. Brooks III, K. Karbstein, and G. Skiniotis, "Ribosome assembly factors prevent
premature translation initiation by 40S assembly intermediates," Science 333:1449-1453 (2011) PDF
3/ H. Vashisth and C. F. Abrams, "All-atom structural models for complexes of insulin-like growth factors IGF1 and IGF2 with their cognate receptor,"
J. Mol. Biol. 400:645-658 (2010) PDF
2/ H. Vashisth and C. F. Abrams, "Docking of insulin to a structurally equilibrated insulin receptor ectodomain," Proteins 78:1531-1543 (2010) PDF
Featured on Journal Cover
1/ H. Vashisth and C. F. Abrams, "Ligand escape pathways and (un)binding free energy calculations for the hexameric insulin-phenol complex," Biophys. J.
95:4194-4204 (2008) PDF
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