Jared M Sampson
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Explore the profile of Jared M Sampson including associated specialties, affiliations and a list of published articles.
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19
Citations
516
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Recent Articles
1.
Nagarajan A, Amberg-Johnson K, Paull E, Huang K, Ghanakota P, Chandrasinghe A, et al.
J Chem Inf Model
. 2025 Feb;
65(5):2543-2557.
PMID: 39979081
Drug resistance is a critical challenge in treating diseases like cancer and infectious disease. This study presents a novel computational workflow for predicting on-target resistance mutations to small molecule inhibitors...
2.
Liao J, Sergeeva A, Harder E, Wang L, Sampson J, Honig B, et al.
J Chem Theory Comput
. 2024 Sep;
20(19):8609-8623.
PMID: 39331379
Relative binding free energy (RBFE) simulation is a rigorous approach to the calculation of quantitatively accurate binding free energy values for protein-ligand binding in which a reference binder is gradually...
3.
Sampson J, Cannon D, Duan J, Epstein J, Sergeeva A, Katsamba P, et al.
J Mol Biol
. 2024 Jun;
436(16):168640.
PMID: 38844044
Computational free energy-based methods have the potential to significantly improve throughput and decrease costs of protein design efforts. Such methods must reach a high level of reliability, accuracy, and automation...
4.
Sampson J, Cannon D, Duan J, Epstein J, Sergeeva A, Katsamba P, et al.
bioRxiv
. 2024 May;
PMID: 38712280
Computational free energy-based methods have the potential to significantly improve throughput and decrease costs of protein design efforts. Such methods must reach a high level of reliability, accuracy, and automation...
5.
Haufe Y, Kuruva V, Samanani Z, Lokaj G, Kamnesky G, Shadamarshan P, et al.
ACS Chem Neurosci
. 2023 Dec;
14(24):4311-4322.
PMID: 38051211
Understanding the determinants of α-conotoxin (α-CTX) selectivity for different nicotinic acetylcholine receptor (nAChR) subtypes is a prerequisite for the design of tool compounds to study nAChRs. However, selectivity optimization of...
6.
Sergeeva A, Katsamba P, Liao J, Sampson J, Bahna F, Mannepalli S, et al.
J Mol Biol
. 2023 Jun;
435(15):168187.
PMID: 37355034
The strength of binding between human angiotensin converting enzyme 2 (ACE2) and the receptor binding domain (RBD) of viral spike protein plays a role in the transmissibility of the SARS-CoV-2...
7.
Zhou T, Tsybovsky Y, Gorman J, Rapp M, Cerutti G, Chuang G, et al.
Cell Host Microbe
. 2020 Dec;
28(6):867-879.e5.
PMID: 33271067
The SARS-CoV-2 spike employs mobile receptor-binding domains (RBDs) to engage the human ACE2 receptor and to facilitate virus entry, which can occur through low-pH-endosomal pathways. To understand how ACE2 binding...
8.
Zhou T, Tsybovsky Y, Olia A, Gorman J, Rapp M, Cerutti G, et al.
bioRxiv
. 2020 Jul;
PMID: 32637958
The SARS-CoV-2 spike employs mobile receptor-binding domains (RBDs) to engage the ACE2 receptor and to facilitate virus entry. Antibodies can engage RBD but some, such as CR3022, fail to inhibit...
9.
Jiang X, Totrov M, Li W, Sampson J, Williams C, Lu H, et al.
J Virol
. 2016 Oct;
90(24):11007-11019.
PMID: 27707920
Importance: The correlates analysis of the RV144 HIV-1 vaccine trial suggested that the presence of antibodies to the V1V2 region of HIV-1 gp120 was responsible for the modest protection observed...
10.
Yelshanskaya M, Singh A, Sampson J, Narangoda C, Kurnikova M, Sobolevsky A
Neuron
. 2016 Sep;
91(6):1305-1315.
PMID: 27618672
Excitatory neurotransmission plays a key role in epileptogenesis. Correspondingly, AMPA-subtype ionotropic glutamate receptors, which mediate the majority of excitatory neurotransmission and contribute to seizure generation and spread, have emerged as...