Snapshots were saved to trajectory every 10,000 steps or equivalent 20?ps for further analysis, thus resulting in a conformational ensemble of 500,000 snapshots. 2.3. Therefore, we expect our study to advance the rational design of inhibitors targeting kallikrein-related peptidase 7, an emerging drug target involved in several skin diseases as well as cancer. mutation, drug design 1.?Introduction Kallikrein-related peptidase 7 (KLK7, hK7) is a chymotrypsin-like serine protease and part of the kallikrein family formed by 15 homologous proteolytic enzymes (Yousef, Scorilas, Magklara, Soosaipillai, & Diamandis, 2000) that appears to be a specific feature of mammals (Lundwall, 2013). The enzyme is mostly expressed in the skin and is crucial for skin homeostasis (Brattsand, Stefansson, Lundh, Haasum, & Egelrud, 2005). Thus, KLK7 continues to be linked to many epidermis disorders including dermatitis (Komatsu et al., 2007; Yamasaki et al., 2007), psoriasis (Ekholm & Egelrud, 1999) as well as..